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PUBCHEM-ZINC03654300

 MMsINC code: MMs03034952
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1cc2c([nH]c(C(=O)N)c2Sc2ccccc2N)cc1
InChI:   InChI=1/C15H12ClN3OS/c16-8-5-6-11-9(7-8)14(13(19-11)15(18)20)21-12-4-2-1-3-10(12)17/h1-7,19H,17H2,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -5.38025  SlogP: 3.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189158  Sterimol/B1: 2.66976  Sterimol/B2: 5.65732  Sterimol/B3: 5.74727
  Sterimol/B4: 6.89436  Sterimol/L: 12.8546 
 
 Surface and Volume Properties
  Accessible surface: 511.48  Positive charged surface: 253.739  Negative charged surface: 254.894  Volume: 276.125
  Hydrophobic surface: 345.215  Hydrophilic surface: 166.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.