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ASINEX-ZINC00932997

 MMsINC code: MMs00225635
Type: Neutral
Formula: C19H17ClN2O2S
SMILES:   Clc1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C
InChI:   InChI=1/C19H17ClN2O2S/c1-12-9-13-7-8-14(24-2)10-17(13)22-19(12)25-11-18(23)21-16-6-4-3-5-15(16)20/h3-10H,11H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=97.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.876 g/mol  logS: -6.24765  SlogP: 4.93602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118682  Sterimol/B1: 2.07905  Sterimol/B2: 2.93356  Sterimol/B3: 2.99351
  Sterimol/B4: 9.76577  Sterimol/L: 18.5827 
 
 Surface and Volume Properties
  Accessible surface: 629.401  Positive charged surface: 354.614  Negative charged surface: 269.196  Volume: 338.875
  Hydrophobic surface: 539.959  Hydrophilic surface: 89.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.