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NANOSIN-ZINC03207449

 MMsINC code: MMs02202974
Type: Neutral
Formula: C12H10O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H10O3S/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -3.48221  SlogP: 2.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099828  Sterimol/B1: 2.71801  Sterimol/B2: 2.90319  Sterimol/B3: 3.55717
  Sterimol/B4: 6.3718  Sterimol/L: 12.0818 
 
 Surface and Volume Properties
  Accessible surface: 408.77  Positive charged surface: 193.304  Negative charged surface: 215.466  Volume: 207.5
  Hydrophobic surface: 336.938  Hydrophilic surface: 71.832
 
 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.