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IBS-ZINC00390108

 MMsINC code: MMs01735612
Type: Neutral
Formula: C13H13ClN2S3
SMILES:   Clc1ccc(cc1)CSc1sc(SCC(C)=C)nn1
InChI:   InChI=1/C13H13ClN2S3/c1-9(2)7-17-12-15-16-13(19-12)18-8-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3

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Potential Energy
Epot(MMFF94)=30.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.912 g/mol  logS: -6.983  SlogP: 5.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188131  Sterimol/B1: 2.45147  Sterimol/B2: 2.52321  Sterimol/B3: 4.4899
  Sterimol/B4: 4.82767  Sterimol/L: 20.1381 
 
 Surface and Volume Properties
  Accessible surface: 573.855  Positive charged surface: 245.273  Negative charged surface: 328.582  Volume: 289.125
  Hydrophobic surface: 416.854  Hydrophilic surface: 157.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.