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MAYBRIDGE-ZINC03120455

 MMsINC code: MMs02160580
Type: Neutral
Formula: C13H9NO3S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C13H9NO3S/c14-10-11-6-8-13(9-7-11)18(15,16)17-12-4-2-1-3-5-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -3.83314  SlogP: 2.32598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862202  Sterimol/B1: 2.7266  Sterimol/B2: 2.90149  Sterimol/B3: 3.57064
  Sterimol/B4: 6.84929  Sterimol/L: 13.5147 
 
 Surface and Volume Properties
  Accessible surface: 442.703  Positive charged surface: 200.71  Negative charged surface: 241.993  Volume: 224
  Hydrophobic surface: 291.414  Hydrophilic surface: 151.289
 
 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.