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ASINEX-ZINC02280790

 MMsINC code: MMs00267447
Type: Neutral
Formula: C17H15ClN2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)-c1ccc(cc1)CCC
InChI:   InChI=1/C17H15ClN2S/c1-2-3-12-4-6-13(7-5-12)16-19-20-17(21-16)14-8-10-15(18)11-9-14/h4-11H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=62.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -8.33132  SlogP: 5.47797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137928  Sterimol/B1: 2.48106  Sterimol/B2: 3.34754  Sterimol/B3: 3.64333
  Sterimol/B4: 4.29938  Sterimol/L: 20.174 
 
 Surface and Volume Properties
  Accessible surface: 565.694  Positive charged surface: 274.62  Negative charged surface: 291.074  Volume: 298.375
  Hydrophobic surface: 491.764  Hydrophilic surface: 73.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.