Molecule Details

JOH-UNI-163e1b3e-2 View Submission
Sc1ncc[nH]1
Molecular Properties
SMILES:
Sc1ncc[nH]1
MW: 100.01
Fraction sp3: 0.0
HBA: 2
HBD: 2
Rotatable Bonds: 0
TPSA: 28.68
cLogP: 0.7
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-87124
Enamine SCR: Z1198723329
Mcule: MCULE-1550904171
MolPort: MolPort-020-097-765

Thiols

Filter74_thiol

thiols

thiol

N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.379

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.357

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.250

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.214

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.213

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c1ccc2[nH]ccc2c1

KTA-UNK-dac325de-2
0.200

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N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.194

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O=c1cn1

MAK-UNK-4b073b5c-1
0.182

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.174

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O=C(CSc1ccccn1)N(c1ncc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-11
0.171

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

SAL-INS-3161d1be-4
0.167

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

MAR-TRE-66ac689e-42
0.167

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.167

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.167

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.163

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.162

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.161

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O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.160

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O=C1NCO1

ASH-UNK-e28bb067-4
0.160

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

RAL-THA-6b94ceba-9
0.159

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.159

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

MAR-TRE-87acfbcc-37
0.157

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

MAR-TRE-8190bb11-6
0.156

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.155

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.154

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O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1

RAF-POL-950dada1-24
0.150

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.149

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.148

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.148

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.147

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.145

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.145

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Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.145

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.145

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.145

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.145

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.145

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.145

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O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.145

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.143

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

BAR-COM-4e090d3a-22
0.143

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

MAT-POS-ea426761-51
0.143

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.143

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.143

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.143

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

MAT-POS-ea426761-83
0.141

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.141

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.141

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.140

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.140

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O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-2
0.139

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C1CN[C@H](C2=NC([C@@H]3CCCN3)=N2)C1

BUT-SEX-9e782cc8-4
0.139

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.138

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O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12

RAF-POL-950dada1-7
0.138

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.138

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.138

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

MAR-TRE-87acfbcc-92
0.137

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NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1

ABI-SAT-27442b71-4
0.137

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.136

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.136

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.136

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.136

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.135

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Cc1cnc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-12
0.135

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.135

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

SAL-INS-cba98abe-7
0.135

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.135

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

SAL-INS-cba98abe-6
0.135

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CC(C)(C)c1ccc(N(C(=O)c2ncc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-46
0.135

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O=C(Nc1cncc2ccccc12)C1CN(c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-32
0.135

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.135

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

NIC-BIO-5044b423-1
0.134

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.134

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.133

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

SAL-INS-cba98abe-2
0.133

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.133

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.133

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O=C1CCCCCN1CCCn1c(-c2ccc[nH]2)nnc1N1CCC(CO)CC1

KUS-THE-322b9b63-24
0.133

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

MAR-TRE-87acfbcc-8
0.132

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-39
0.132

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.132

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O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1

MAR-TRE-3159af1a-60
0.131

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.131

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CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-11
0.131

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.131

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.131

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O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.131

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

MAR-TRE-fffca54f-42
0.130

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.130

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5
0.130

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

MAR-TRE-3159af1a-86
0.130

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-5
0.130

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.130

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.130

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N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.130

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-30
0.130

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O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.130

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

MAK-UNK-f983951f-10
0.130

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.130

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.130

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Discussion:

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