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PUBCHEM-ZINC05948211

 MMsINC code: MMs03456666
Type: Neutral
Formula: C13H10O3S
SMILES:   S(O)(=O)(=O)c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C13H10O3S/c14-17(15,16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=49.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.286 g/mol  logS: -4.33221  SlogP: 1.93877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222973  Sterimol/B1: 2.71746  Sterimol/B2: 2.87222  Sterimol/B3: 3.63319
  Sterimol/B4: 4.32331  Sterimol/L: 13.9585 
 
 Surface and Volume Properties
  Accessible surface: 428.537  Positive charged surface: 199.403  Negative charged surface: 218.522  Volume: 213.5
  Hydrophobic surface: 309.493  Hydrophilic surface: 119.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03456667
PUBCHEM-ZINC05948211