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ASINEX-ZINC05001103

 MMsINC code: MMs00430232
Type: Neutral
Formula: C14H13ClN2OS
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)C1CC1
InChI:   InChI=1/C14H13ClN2OS/c15-12-4-2-1-3-10(12)7-11-8-16-14(19-11)17-13(18)9-5-6-9/h1-4,8-9H,5-7H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=49.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.79 g/mol  logS: -4.05734  SlogP: 3.73577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897533  Sterimol/B1: 2.49653  Sterimol/B2: 3.37056  Sterimol/B3: 4.62282
  Sterimol/B4: 6.25618  Sterimol/L: 15.4871 
 
 Surface and Volume Properties
  Accessible surface: 517.328  Positive charged surface: 290.5  Negative charged surface: 226.828  Volume: 263.625
  Hydrophobic surface: 406.908  Hydrophilic surface: 110.42
 
 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.