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PUBCHEM-ZINC00101201

 MMsINC code: MMs02632753
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1cc(ccc1)CNC(=O)Cc1c2c(sc1)cccc2
InChI:   InChI=1/C17H14ClNOS/c18-14-5-3-4-12(8-14)10-19-17(20)9-13-11-21-16-7-2-1-6-15(13)16/h1-8,11H,9-10H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=51.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -5.5951  SlogP: 4.67997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359903  Sterimol/B1: 2.54764  Sterimol/B2: 3.02116  Sterimol/B3: 3.42047
  Sterimol/B4: 6.90776  Sterimol/L: 16.8863 
 
 Surface and Volume Properties
  Accessible surface: 559.37  Positive charged surface: 263.955  Negative charged surface: 291.833  Volume: 290.375
  Hydrophobic surface: 515.441  Hydrophilic surface: 43.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.