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NCID-ZINC01711492

 MMsINC code: MMs02338522
Type: Neutral
Formula: C12H11NO2S
SMILES:   S(=O)(=O)(N1C=CC=CC=C1)c1ccccc1
InChI:   InChI=1/C12H11NO2S/c14-16(15,12-8-4-3-5-9-12)13-10-6-1-2-7-11-13/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -2.49824  SlogP: 2.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378312  Sterimol/B1: 3.4393  Sterimol/B2: 3.8747  Sterimol/B3: 3.87667
  Sterimol/B4: 5.07359  Sterimol/L: 10.0556 
 
 Surface and Volume Properties
  Accessible surface: 401.008  Positive charged surface: 231.537  Negative charged surface: 169.471  Volume: 212.75
  Hydrophobic surface: 344.613  Hydrophilic surface: 56.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.