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ASINEX-ZINC00042192

 MMsINC code: MMs00062978
Type: Neutral
Formula: C16H12ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H12ClNOS/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.797 g/mol  logS: -6.21643  SlogP: 5.11542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115526  Sterimol/B1: 2.54981  Sterimol/B2: 2.80978  Sterimol/B3: 4.30699
  Sterimol/B4: 4.32135  Sterimol/L: 17.1103 
 
 Surface and Volume Properties
  Accessible surface: 521.497  Positive charged surface: 244.558  Negative charged surface: 272.075  Volume: 271.875
  Hydrophobic surface: 488.076  Hydrophilic surface: 33.421
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.