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PUBCHEM-ZINC00318662

 MMsINC code: MMs02652980
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1CO)c1ccccc1
InChI:   InChI=1/C13H13NO3S/c15-10-11-6-4-5-9-13(11)14-18(16,17)12-7-2-1-3-8-12/h1-9,14-15H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.81774  SlogP: 2.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312507  Sterimol/B1: 2.37528  Sterimol/B2: 4.58571  Sterimol/B3: 4.71707
  Sterimol/B4: 6.21211  Sterimol/L: 10.5754 
 
 Surface and Volume Properties
  Accessible surface: 451.014  Positive charged surface: 243.552  Negative charged surface: 207.462  Volume: 233.25
  Hydrophobic surface: 321.058  Hydrophilic surface: 129.956
 
 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.