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CHEMBRIDGE-ZINC00172511

 MMsINC code: MMs00592905
Type: Neutral
Formula: C13H12ClNOS
SMILES:   Clc1ccc(NCCC(=O)c2sccc2)cc1
InChI:   InChI=1/C13H12ClNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-6,9,15H,7-8H2

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Potential Energy
Epot(MMFF94)=41.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.764 g/mol  logS: -3.70347  SlogP: 4.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681169  Sterimol/B1: 2.37427  Sterimol/B2: 2.37612  Sterimol/B3: 3.55
  Sterimol/B4: 4.21656  Sterimol/L: 17.2891 
 
 Surface and Volume Properties
  Accessible surface: 488.555  Positive charged surface: 219.575  Negative charged surface: 268.98  Volume: 242.625
  Hydrophobic surface: 439.741  Hydrophilic surface: 48.814
 
 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.