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CHEMDIV-ZINC05135474

 MMsINC code: MMs00990966
Type: Neutral
Formula: C16H15ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C16H15ClN2OS/c1-10-3-5-11(6-4-10)9-18-16(20)13-7-14-12(19(13)2)8-15(17)21-14/h3-8H,9H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=28.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.828 g/mol  logS: -4.77776  SlogP: 4.75722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449856  Sterimol/B1: 3.51748  Sterimol/B2: 3.80767  Sterimol/B3: 4.07214
  Sterimol/B4: 5.3995  Sterimol/L: 18.0488 
 
 Surface and Volume Properties
  Accessible surface: 568.885  Positive charged surface: 286.313  Negative charged surface: 282.572  Volume: 291.375
  Hydrophobic surface: 521.899  Hydrophilic surface: 46.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.