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ASINEX-ZINC00127233

 MMsINC code: MMs00079446
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1cc(NC(=O)c2c3CCCc3sc2NC(=O)CC)ccc1
InChI:   InChI=1/C17H17ClN2O2S/c1-2-14(21)20-17-15(12-7-4-8-13(12)23-17)16(22)19-11-6-3-5-10(18)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=91.6019 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: 0.0804314  Sterimol/B1: 2.56648  Sterimol/B2: 3.1642  Sterimol/B3: 4.53972
  Sterimol/B4: 11.4328  Sterimol/L: 13.8534 
 
 Surface and Volume Properties
  Accessible surface: 595.729  Positive charged surface: 342.043  Negative charged surface: 253.686  Volume: 311.5
  Hydrophobic surface: 507.165  Hydrophilic surface: 88.564
 
 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.