Molecule Details

MAR-TRE-14ce9fd6-99 View Submission
N#CCC1CCS(=O)(=O)C1
Molecular Properties
SMILES:
N#CCC1CCS(=O)(=O)C1
MW: 159.04
Fraction sp3: 0.83
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 0.33
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6312737839
MolPort: MolPort-011-526-801

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

AAR-POS-0daf6b7e-24
0.250

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.245

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CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1

ABI-SAT-4d06482b-3
0.231

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.215

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.214

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.213

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.212

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.211

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.211

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.211

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O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

MAR-TRE-6a44bbf2-37
0.210

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.208

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.206

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.206

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.205

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.205

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.203

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.200

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O=C(CSc1ccccn1)N(c1cn[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-13
0.192

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O=C(CSc1ccccn1)N(c1nnn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-41
0.190

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.189

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.189

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.188

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N#CC1CC1

MAK-UNK-95198336-1
0.188

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.188

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.186

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.184

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.182

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O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-25
0.182

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.181

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.180

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.180

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O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.179

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.178

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.178

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O=C(CSc1ccccn1)N(c1cnsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-27
0.177

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O=C(CSc1ccccn1)N(c1cnsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-40
0.177

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O=C(CSc1ccccn1)N(c1cc[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-1
0.177

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.176

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-16
0.176

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.175

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.174

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.174

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.174

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.174

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CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8
0.173

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CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-39
0.173

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O=C(Nc1ccccc1OC1CS(=O)(=O)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-7
0.171

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.171

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.171

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O=C(CSc1ccccn1)N(c1ccc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-48
0.171

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.170

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.170

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.169

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.169

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NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28
0.169

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O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.169

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.169

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O=C(CSc1ccccn1)N(c1ncncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-72
0.169

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O=C(CSc1ccccn1)N(c1cnc(=O)[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-58
0.169

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.167

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.167

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.167

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O=C(CSc1ccccn1)N(c1ccns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-28
0.167

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.167

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O=C(CSc1ccccn1)N(c1cc[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-49
0.167

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O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-66
0.167

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.167

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.167

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O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-35
0.167

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O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-70
0.165

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.165

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O=C(CSc1ccccn1)N(c1ncsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-38
0.165

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O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-43
0.165

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O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-2
0.165

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

NJA-MAN-00c90aa2-11
0.165

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O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.164

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.164

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CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.164

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.164

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.164

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.164

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.164

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CN(CC1CCS(=O)(=O)C1)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-67d5babe-5
0.164

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N#CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-17
0.163

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.163

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.163

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O=C(CSc1ccccn1)N(c1nncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-37
0.163

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O=C(CSc1ccccn1)N(c1ncns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-39
0.163

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O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.162

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.162

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CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.162

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N#C[C@H]1Cc2cc(-c3sccc3C(=O)c3cccc(C(F)(F)F)c3)cc(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c2C1

INS-INS-bc954fb0-1
0.162

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N#CN1CCN(CN2CCOCCS2(=O)=O)CC1

JOH-UNI-27ac80fd-21
0.161

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N#CCF

ABI-SAT-2adc218e-7
0.161

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O=C(CSc1ccccn1)N(c1cnoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-21
0.160

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O=C(CSc1ccccn1)N(c1nnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-33
0.160

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

NJA-MAN-b8640440-47
0.160

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.160

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16
0.160

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000