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PUBCHEM-ZINC00071277

 MMsINC code: MMs02631495
Type: Neutral
Formula: C12H8Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1\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)5-7-8(13)3-2-4-9(7)14/h2-5H,1H3,(H,15,16,17,18)/b10-5-

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Potential Energy
Epot(MMFF94)=74.5706 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: 0.0418116  Sterimol/B1: 3.13284  Sterimol/B2: 3.28419  Sterimol/B3: 4.33967
  Sterimol/B4: 5.81418  Sterimol/L: 15.0409 
 
 Surface and Volume Properties
  Accessible surface: 485.485  Positive charged surface: 206.804  Negative charged surface: 278.681  Volume: 248.625
  Hydrophobic surface: 337.373  Hydrophilic surface: 148.112
 
 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.