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ASINEX-ZINC00194025

 MMsINC code: MMs00089411
Type: Neutral
Formula: C19H12ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C19H12ClNOS/c20-17-15-7-3-4-8-16(15)23-18(17)19(22)21-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.83 g/mol  logS: -7.62039  SlogP: 5.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010042  Sterimol/B1: 2.59143  Sterimol/B2: 2.99593  Sterimol/B3: 4.16215
  Sterimol/B4: 4.66514  Sterimol/L: 18.3142 
 
 Surface and Volume Properties
  Accessible surface: 553.878  Positive charged surface: 241.543  Negative charged surface: 296.017  Volume: 300.625
  Hydrophobic surface: 521.663  Hydrophilic surface: 32.215
 
 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.