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CHEMBRIDGE-ZINC01127795

 MMsINC code: MMs00666273
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cccc(Cl)c1C(=O)Nc1sc(nn1)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H13Cl2N3O2S/c1-24-11-7-5-10(6-8-11)9-14-21-22-17(25-14)20-16(23)15-12(18)3-2-4-13(15)19/h2-8H,9H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=80.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -6.44679  SlogP: 4.69657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447529  Sterimol/B1: 2.46171  Sterimol/B2: 3.12658  Sterimol/B3: 4.54851
  Sterimol/B4: 7.01226  Sterimol/L: 18.5401 
 
 Surface and Volume Properties
  Accessible surface: 627.079  Positive charged surface: 293.933  Negative charged surface: 333.146  Volume: 328.75
  Hydrophobic surface: 541.723  Hydrophilic surface: 85.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.