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ASINEX-ZINC00172025

 MMsINC code: MMs00084008
Type: Neutral
Formula: C10H7ClN2OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C10H7ClN2OS/c11-8-3-1-2-7(6-8)9(14)13-10-12-4-5-15-10/h1-6H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=39.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.698 g/mol  logS: -3.56053  SlogP: 3.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85588e-07  Sterimol/B1: 2.17943  Sterimol/B2: 2.19057  Sterimol/B3: 2.76113
  Sterimol/B4: 6.03883  Sterimol/L: 13.7029 
 
 Surface and Volume Properties
  Accessible surface: 413.633  Positive charged surface: 184.194  Negative charged surface: 229.438  Volume: 201.125
  Hydrophobic surface: 346.334  Hydrophilic surface: 67.299
 
 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.