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CHEMBRIDGE-ZINC02745714

 MMsINC code: MMs00714849
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1noc(c1)C
InChI:   InChI=1/C18H12ClN3O2S/c1-10-8-17(22-24-10)21-18(23)12-9-14(15-6-7-16(19)25-15)20-13-5-3-2-4-11(12)13/h2-9H,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=83.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -6.27769  SlogP: 5.16542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00310661  Sterimol/B1: 2.16527  Sterimol/B2: 2.48938  Sterimol/B3: 6.34738
  Sterimol/B4: 7.66437  Sterimol/L: 16.8865 
 
 Surface and Volume Properties
  Accessible surface: 590.276  Positive charged surface: 246.725  Negative charged surface: 338.82  Volume: 313.75
  Hydrophobic surface: 498.28  Hydrophilic surface: 91.996
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.