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PUBCHEM-ZINC03132120

 MMsINC code: MMs02999000
Type: Neutral
Formula: C18H10O10S4
SMILES:   S(O)(=O)(=O)c1cc2S(=O)(=O)c3c(-c2cc1)cc1-c2c(S(=O)(=O)c1c3)c
c(S(O)(=O)=O)cc2
InChI:   InChI=1/C18H10O10S4/c19-29(20)15-5-9(31(23,24)25)1-3-11(15)13-7-14-12-4-2-10(32(26,27)28)6-16(12)30(21,22)18(14)8-17(13)29/h1-8H,(H,23,24,25)(H,26,27,28)

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Potential Energy
Epot(MMFF94)=84.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.532 g/mol  logS: -6.97588  SlogP: 0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167415  Sterimol/B1: 2.7495  Sterimol/B2: 3.02868  Sterimol/B3: 3.31976
  Sterimol/B4: 7.0378  Sterimol/L: 19.2467 
 
 Surface and Volume Properties
  Accessible surface: 650.479  Positive charged surface: 182.525  Negative charged surface: 445.675  Volume: 355.75
  Hydrophobic surface: 259.458  Hydrophilic surface: 391.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02999001
PUBCHEM-ZINC03132120