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MAYBRIDGE-ZINC00154948

 MMsINC code: MMs02142756
Type: Neutral
Formula: C11H11NO3S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)CO
InChI:   InChI=1/C11H11NO3S2/c13-8-9-3-1-4-10(7-9)12-17(14,15)11-5-2-6-16-11/h1-7,12-13H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -2.78275  SlogP: 2.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253513  Sterimol/B1: 2.47766  Sterimol/B2: 2.81687  Sterimol/B3: 5.34946
  Sterimol/B4: 6.33005  Sterimol/L: 11.2705 
 
 Surface and Volume Properties
  Accessible surface: 454.537  Positive charged surface: 227.215  Negative charged surface: 227.322  Volume: 227.25
  Hydrophobic surface: 306.055  Hydrophilic surface: 148.482
 
 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.