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CHEMBRIDGE-ZINC00142240

 MMsINC code: MMs00591136
Type: Neutral
Formula: C14H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C14H14Cl2N2OS/c1-2-3-11-7-13(19)18-14(17-11)20-8-9-4-5-10(15)6-12(9)16/h4-7H,2-3,8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=1.54021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.251 g/mol  logS: -5.97407  SlogP: 4.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769967  Sterimol/B1: 2.1232  Sterimol/B2: 3.59393  Sterimol/B3: 4.53265
  Sterimol/B4: 8.49762  Sterimol/L: 16.0792 
 
 Surface and Volume Properties
  Accessible surface: 556.369  Positive charged surface: 263.522  Negative charged surface: 292.847  Volume: 286.625
  Hydrophobic surface: 408.294  Hydrophilic surface: 148.075
 
 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.