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CHEMDIV-ZINC06804712

 MMsINC code: MMs01031901
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1occc1
InChI:   InChI=1/C14H13ClN2O2S/c1-2-17-10-7-13(15)20-12(10)6-11(17)14(18)16-8-9-4-3-5-19-9/h3-7H,2,8H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=15.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.38262  SlogP: 4.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455753  Sterimol/B1: 2.45022  Sterimol/B2: 2.49544  Sterimol/B3: 4.18072
  Sterimol/B4: 7.89837  Sterimol/L: 16.298 
 
 Surface and Volume Properties
  Accessible surface: 527.522  Positive charged surface: 240.183  Negative charged surface: 287.339  Volume: 270.625
  Hydrophobic surface: 449.556  Hydrophilic surface: 77.966
 
 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.