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NIH-ZINC00383567

 MMsINC code: MMs02521331
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1Oc1ccccc1)C
InChI:   InChI=1/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.00557  SlogP: 2.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110626  Sterimol/B1: 2.1073  Sterimol/B2: 2.5674  Sterimol/B3: 4.35471
  Sterimol/B4: 6.45006  Sterimol/L: 13.4516 
 
 Surface and Volume Properties
  Accessible surface: 470.644  Positive charged surface: 246.184  Negative charged surface: 224.461  Volume: 235.625
  Hydrophobic surface: 383.291  Hydrophilic surface: 87.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.