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ASINEX-ZINC04719788

 MMsINC code: MMs00365760
Type: Neutral
Formula: C16H11ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=N\NC(=O)c1sccc1
InChI:   InChI=1/C16H11ClN2O2S/c17-12-4-1-3-11(9-12)14-7-6-13(21-14)10-18-19-16(20)15-5-2-8-22-15/h1-10H,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=72.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.795 g/mol  logS: -6.22586  SlogP: 4.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44167e-07  Sterimol/B1: 2.17837  Sterimol/B2: 2.19163  Sterimol/B3: 2.54861
  Sterimol/B4: 7.61418  Sterimol/L: 19.8563 
 
 Surface and Volume Properties
  Accessible surface: 584.638  Positive charged surface: 252.894  Negative charged surface: 331.744  Volume: 292.125
  Hydrophobic surface: 491.988  Hydrophilic surface: 92.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.