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CHEMBRIDGE-ZINC00951915

 MMsINC code: MMs00647968
Type: Neutral
Formula: C20H15ClN2O2S
SMILES:   Clc1cc(ccc1)CN1C=Nc2scc(c2C1=O)-c1ccc(OC)cc1
InChI:   InChI=1/C20H15ClN2O2S/c1-25-16-7-5-14(6-8-16)17-11-26-19-18(17)20(24)23(12-22-19)10-13-3-2-4-15(21)9-13/h2-9,11-12H,10H2,1H3

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Potential Energy
Epot(MMFF94)=67.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.871 g/mol  logS: -6.9257  SlogP: 5.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741345  Sterimol/B1: 3.15269  Sterimol/B2: 3.59656  Sterimol/B3: 3.85582
  Sterimol/B4: 9.64581  Sterimol/L: 14.6796 
 
 Surface and Volume Properties
  Accessible surface: 599.614  Positive charged surface: 316.085  Negative charged surface: 283.529  Volume: 342.25
  Hydrophobic surface: 529.965  Hydrophilic surface: 69.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.