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NCID-ZINC01630277

 MMsINC code: MMs02275542
Type: Neutral
Formula: C15H14ClNOS2
SMILES:   Clc1ccc(NC(=S)c2sccc2C)cc1OCC=C
InChI:   InChI=1/C15H14ClNOS2/c1-3-7-18-13-9-11(4-5-12(13)16)17-15(19)14-10(2)6-8-20-14/h3-6,8-9H,1,7H2,2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=126.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.868 g/mol  logS: -5.83787  SlogP: 5.06232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439436  Sterimol/B1: 2.12205  Sterimol/B2: 4.66781  Sterimol/B3: 4.87397
  Sterimol/B4: 5.38736  Sterimol/L: 16.2973 
 
 Surface and Volume Properties
  Accessible surface: 553.31  Positive charged surface: 247.365  Negative charged surface: 305.945  Volume: 289.625
  Hydrophobic surface: 437.898  Hydrophilic surface: 115.412
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.