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ACROSORGANICS-ZINC01706217

 MMsINC code: MMs00011475
Type: Neutral
Formula: C13H12O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H12O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.95613  SlogP: 2.76272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788886  Sterimol/B1: 2.91473  Sterimol/B2: 3.174  Sterimol/B3: 3.31378
  Sterimol/B4: 6.62184  Sterimol/L: 12.9926 
 
 Surface and Volume Properties
  Accessible surface: 436.187  Positive charged surface: 218.354  Negative charged surface: 217.833  Volume: 224.875
  Hydrophobic surface: 365.544  Hydrophilic surface: 70.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.