Molecule Details

MAK-UNK-7732b35b-29 View Submission
N#Cc1ncc(Sc2ccsc2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Sc2ccsc2)[nH]1
MW: 206.99
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 52.47
cLogP: 2.49
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.500

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.462

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.426

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.404

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.379

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.361

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.317

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.312

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.310

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.286

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.283

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.283

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.281

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.281

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.262

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.262

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

MAK-UNK-7732b35b-13
0.259

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.258

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

MAK-UNK-7732b35b-11
0.250

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

MAK-UNK-7732b35b-12
0.242

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.238

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.238

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.221

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.221

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.220

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.220

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.218

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.217

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.217

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.216

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-37
0.205

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.204

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.203

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.200

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.200

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.200

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.197

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.196

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.192

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.192

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.192

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.191

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.189

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.189

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.189

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.188

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.186

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.185

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.185

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.184

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.182

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.182

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.182

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.179

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.179

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.177

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.176

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.175

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.174

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.174

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C=S(=C)(c1ccsc1)N1CCN2CC1Nc1cnccc1C2=O

MAK-UNK-bdda130a-7
0.174

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.173

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.173

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.172

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.171

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.170

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.170

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.170

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.169

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.169

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.169

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.169

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.169

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.169

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.169

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.169

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.167

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.167

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.167

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.167

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.167

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.167

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.167

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.167

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.167

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.164

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.164

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.164

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.164

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

MAR-TRE-6c5ef77a-52
0.164

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.164

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.163

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.163

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.163

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.163

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.162

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.162

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.161

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.161

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.161

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 11:02:11 +0000