Molecule Details

JOH-UNI-163e1b3e-1 View Submission
CCC(C)SSc1ncc[nH]1
Molecular Properties
SMILES:
CCC(C)SSc1ncc[nH]1
MW: 188.04
Fraction sp3: 0.57
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 28.68
cLogP: 2.95
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-39715926
Mcule: MCULE-2615635519
MolPort: MolPort-006-170-091

disulfide_acyclic

Disulfides

42

disulfide

Hetero_hetero

disulfides

c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.352

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.250

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.244

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.227

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.188

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CSCCC(CO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-8
0.188

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CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.180

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.179

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OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1

SAL-INS-3161d1be-4
0.177

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.176

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CCC(C(=O)Cc1c[nH]c2ncccc12)C(O)N(C)C

MAK-UNK-b1917cc8-5
0.176

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.175

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.173

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CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-12
0.173

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.170

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.169

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.167

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O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-3161d1be-2
0.167

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.167

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.164

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O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-7
0.163

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.162

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.162

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.161

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O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-2
0.161

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.161

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.160

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.159

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.159

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.159

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.159

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.159

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CCC(c1ccncc1)N(C)C(=O)Cc1c[nH]c2ncccc12

RED-RED-10c9212c-49
0.159

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CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.157

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)cc1

MAR-TRE-87acfbcc-72
0.157

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.157

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.156

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.156

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.156

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CC[C@@H](C)NC(=O)Cn1c(=O)c(=O)n(CC)c2ncccc21

MAR-TRE-9c797165-36
0.156

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.156

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O=C(Nc1ccncn1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-1
0.155

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.155

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NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ncc[nH]1

CHA-KIN-7308df58-3
0.155

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CCc1cc(Cl)nc(Cl)c1C1=CN(CN2CCCC2=O)[C@H](c2ncc[nH]2)C=C1

BEN-VAN-5787f7d3-2
0.155

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.154

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CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NC(C)c2ncc[nH]2)C1

MAT-POS-ea426761-83
0.154

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-7
0.154

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CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-15
0.154

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.154

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.154

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CCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-20
0.154

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.154

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Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O

MAR-TRE-87acfbcc-34
0.153

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CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1

BEN-BAS-d50bea19-1
0.152

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.152

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.151

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CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

JON-UNI-4b544d07-4
0.151

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C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-12
0.151

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O=C(Nc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-1
0.150

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CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-39
0.150

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.150

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.150

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.150

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O=C(Cc1cc2[nH]cc(CCc3ncc[nH]3)c2s1)Nc1c[nH]cn1

SAL-INS-cba98abe-6
0.149

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CC(Cl)C(=O)Nc1ncnc2[nH]cnc12

MAK-UNK-f983951f-10
0.149

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CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.149

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-83
0.149

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.148

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.148

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.147

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.147

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CCC(NC(=O)c1cnc(C)[nH]c1=O)c1ccncc1

MAR-TRE-c8530538-75
0.147

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.147

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.147

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.146

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CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36
0.146

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.146

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CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1

MAR-TRE-fffca54f-42
0.146

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.145

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.145

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CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.145

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ClCc1ncc(N2CCC(C3CCNCC3)CC2)[nH]1

MAR-TRE-87acfbcc-43
0.145

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CSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-16
0.145

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.145

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.145

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Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.145

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.145

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.145

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.143

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.143

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N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-14
0.143

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O=S(=O)(NCC(O)c1ccc(F)cc1)c1c[nH]c2nccc(Cl)c12

WIL-UNI-1faa9b10-53
0.143

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.143

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COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.143

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.143

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.143

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O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-23
0.143

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CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-9c797165-76
0.143

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.143

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Discussion:

Contributor: John SPENCER, University of Sussex - Tue, 16 Jun 2020 21:36:58 +0000