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ASINEX-ZINC00127230

 MMsINC code: MMs00079445
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1ccccc1NC(=O)c1c2CCCc2sc1NC(=O)CC
InChI:   InChI=1/C17H17ClN2O2S/c1-2-14(21)20-17-15(10-6-5-9-13(10)23-17)16(22)19-12-8-4-3-7-11(12)18/h3-4,7-8H,2,5-6,9H2,1H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=100.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -5.03898  SlogP: 4.49094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870559  Sterimol/B1: 2.56177  Sterimol/B2: 3.22728  Sterimol/B3: 4.74915
  Sterimol/B4: 11.4145  Sterimol/L: 13.8767 
 
 Surface and Volume Properties
  Accessible surface: 582.591  Positive charged surface: 339.356  Negative charged surface: 243.236  Volume: 311.875
  Hydrophobic surface: 502.083  Hydrophilic surface: 80.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.