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IFLAB-ZINC04023757

 MMsINC code: MMs02007452
Type: Neutral
Formula: C13H13ClN2OS
SMILES:   Clc1cc(ccc1)CSC=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C13H13ClN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-4-3-5-10(14)6-9/h3-7H,2,8H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=2.34135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.779 g/mol  logS: -4.72456  SlogP: 3.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855427  Sterimol/B1: 2.44661  Sterimol/B2: 3.95059  Sterimol/B3: 4.23221
  Sterimol/B4: 7.18475  Sterimol/L: 14.3522 
 
 Surface and Volume Properties
  Accessible surface: 508.642  Positive charged surface: 256.728  Negative charged surface: 251.914  Volume: 251.75
  Hydrophobic surface: 357.263  Hydrophilic surface: 151.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.