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NCID-ZINC00134049

 MMsINC code: MMs02213510
Type: Neutral
Formula: C12H11NO3S
SMILES:   S(=O)(=O)(Nc1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C12H11NO3S/c14-11-8-6-10(7-9-11)13-17(15,16)12-4-2-1-3-5-12/h1-9,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -2.68477  SlogP: 2.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178591  Sterimol/B1: 2.39855  Sterimol/B2: 3.27409  Sterimol/B3: 3.75253
  Sterimol/B4: 6.65807  Sterimol/L: 12.0666 
 
 Surface and Volume Properties
  Accessible surface: 434.581  Positive charged surface: 233.151  Negative charged surface: 201.43  Volume: 220
  Hydrophobic surface: 299.553  Hydrophilic surface: 135.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.