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NCID-ZINC03875972

 MMsINC code: MMs02381824
Type: Neutral
Formula: C14H8O7S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=65.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.277 g/mol  logS: -3.21117  SlogP: 0.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136205  Sterimol/B1: 2.3125  Sterimol/B2: 3.414  Sterimol/B3: 4.57769
  Sterimol/B4: 4.62489  Sterimol/L: 14.7535 
 
 Surface and Volume Properties
  Accessible surface: 469.974  Positive charged surface: 228.29  Negative charged surface: 241.685  Volume: 243.5
  Hydrophobic surface: 219.685  Hydrophilic surface: 250.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02381825
NCID-ZINC03875972