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CHEMSTAR-ZINC03191756

 MMsINC code: MMs01085366
Type: Neutral
Formula: C10H9NO6S2
SMILES:   S(=O)(=O)(N)c1cc(O)c2c(c1)cccc2S(O)(=O)=O
InChI:   InChI=1/C10H9NO6S2/c11-18(13,14)7-4-6-2-1-3-9(19(15,16)17)10(6)8(12)5-7/h1-5,12H,(H2,11,13,14)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=20.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.315 g/mol  logS: -3.17749  SlogP: -0.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052994  Sterimol/B1: 2.44781  Sterimol/B2: 2.98082  Sterimol/B3: 3.28145
  Sterimol/B4: 6.66475  Sterimol/L: 13.1538 
 
 Surface and Volume Properties
  Accessible surface: 442.009  Positive charged surface: 192.283  Negative charged surface: 238.866  Volume: 218.375
  Hydrophobic surface: 178.987  Hydrophilic surface: 263.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01085367
CHEMSTAR-ZINC03191756