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MAYBRIDGE-ZINC01031732

 MMsINC code: MMs02149654
Type: Neutral
Formula: C18H12ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)n2nccc2-c2onc(c2)-c2ccccc2)cc1
InChI:   InChI=1/C18H12ClN3O3S/c19-14-6-8-15(9-7-14)26(23,24)22-17(10-11-20-22)18-12-16(21-25-18)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)=124.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.831 g/mol  logS: -5.90168  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728049  Sterimol/B1: 3.92512  Sterimol/B2: 4.40945  Sterimol/B3: 5.09898
  Sterimol/B4: 6.98845  Sterimol/L: 16.327 
 
 Surface and Volume Properties
  Accessible surface: 595.556  Positive charged surface: 257.493  Negative charged surface: 338.063  Volume: 322.125
  Hydrophobic surface: 505.057  Hydrophilic surface: 90.499
 
 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.