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MAYBRIDGE-ZINC00123497

 MMsINC code: MMs02135703
Type: Neutral
Formula: C15H8ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nc(on1)-c1noc(c1)-c1sccc1
InChI:   InChI=1/C15H8ClN3O2S/c16-10-4-1-3-9(7-10)14-17-15(21-19-14)11-8-12(20-18-11)13-5-2-6-22-13/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.767 g/mol  logS: -7.40474  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.69687e-07  Sterimol/B1: 2.17733  Sterimol/B2: 2.19267  Sterimol/B3: 2.8213
  Sterimol/B4: 6.0405  Sterimol/L: 18.604 
 
 Surface and Volume Properties
  Accessible surface: 538.222  Positive charged surface: 203.439  Negative charged surface: 334.783  Volume: 273.875
  Hydrophobic surface: 450.892  Hydrophilic surface: 87.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.