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PUBCHEM-ZINC00005852

 MMsINC code: MMs02626134
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1cc2c([nH]c(C(=O)N)c2Sc2ccccc2)cc1
InChI:   InChI=1/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -5.65937  SlogP: 4.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155588  Sterimol/B1: 2.85472  Sterimol/B2: 5.32729  Sterimol/B3: 5.42665
  Sterimol/B4: 7.10412  Sterimol/L: 12.84 
 
 Surface and Volume Properties
  Accessible surface: 501.609  Positive charged surface: 225.658  Negative charged surface: 272.708  Volume: 265.25
  Hydrophobic surface: 387.063  Hydrophilic surface: 114.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.