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CHEMDIV-ZINC06798775

 MMsINC code: MMs01027134
Type: Neutral
Formula: C19H17ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCCC2)cccc3)cc1
InChI:   InChI=1/C19H17ClN2OS/c20-13-7-9-14(10-8-13)24-18-15-5-1-2-6-16(15)21-17(18)19(23)22-11-3-4-12-22/h1-2,5-10,21H,3-4,11-12H2

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Potential Energy
Epot(MMFF94)=59.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.877 g/mol  logS: -5.99977  SlogP: 5.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180145  Sterimol/B1: 2.49081  Sterimol/B2: 3.22709  Sterimol/B3: 5.09422
  Sterimol/B4: 9.97958  Sterimol/L: 13.1806 
 
 Surface and Volume Properties
  Accessible surface: 588.021  Positive charged surface: 321.285  Negative charged surface: 264.244  Volume: 329.75
  Hydrophobic surface: 538.582  Hydrophilic surface: 49.439
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.