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OTAVA-ZINC05553427

 MMsINC code: MMs02601437
Type: Neutral
Formula: C14H10O6S2
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)cc1cc(S(O)(=O)=O)ccc1c2
InChI:   InChI=1/C14H10O6S2/c15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13/h1-8H,(H,15,16,17)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=42.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.36 g/mol  logS: -5.24078  SlogP: 1.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182392  Sterimol/B1: 2.54265  Sterimol/B2: 2.86954  Sterimol/B3: 2.93102
  Sterimol/B4: 6.38866  Sterimol/L: 16.1779 
 
 Surface and Volume Properties
  Accessible surface: 504.965  Positive charged surface: 183.365  Negative charged surface: 299.457  Volume: 259
  Hydrophobic surface: 264.408  Hydrophilic surface: 240.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02601438
OTAVA-ZINC05553427