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CHEMBRIDGE-ZINC04819312

MMsINC code: MMs00791338

Type: Neutral
Formula: C12H8Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1\C=C\1/SC(=NC/1=O)NC(=O)C
InChI:   InChI=1/C12H8Cl2N2O2S/c1-6(17)15-12-16-11(18)10(19-12)4-7-2-3-8(13)5-9(7)14/h2-5H,1H3,(H,15,16,17,18)/b10-4+

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Potential Energy
Epot(MMFF94)=52.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.18 g/mol  logS: -5.04868  SlogP: 3.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264628  Sterimol/B1: 2.81604  Sterimol/B2: 3.13489  Sterimol/B3: 3.66477
  Sterimol/B4: 5.28667  Sterimol/L: 15.9765 
 
 Surface and Volume Properties
  Accessible surface: 497.597  Positive charged surface: 199.462  Negative charged surface: 298.134  Volume: 250.375
  Hydrophobic surface: 341.61  Hydrophilic surface: 155.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.