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MAYBRIDGE-ZINC01047802

 MMsINC code: MMs02157226
Type: Neutral
Formula: C18H12ClN3O2S2
SMILES:   Clc1ccc(S(=O)(=O)n2nccc2-c2nc(sc2)-c2ccccc2)cc1
InChI:   InChI=1/C18H12ClN3O2S2/c19-14-6-8-15(9-7-14)26(23,24)22-17(10-11-20-22)16-12-25-18(21-16)13-4-2-1-3-5-13/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.898 g/mol  logS: -6.41544  SlogP: 4.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130161  Sterimol/B1: 3.81473  Sterimol/B2: 5.21543  Sterimol/B3: 5.84809
  Sterimol/B4: 6.48525  Sterimol/L: 14.4171 
 
 Surface and Volume Properties
  Accessible surface: 563.236  Positive charged surface: 232.674  Negative charged surface: 330.562  Volume: 332
  Hydrophobic surface: 490.025  Hydrophilic surface: 73.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.