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OTAVA-ZINC05555515

 MMsINC code: MMs02602183
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(=O)(=O)(N)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C7H7NO5S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)(H2,8,12,13)

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Potential Energy
Epot(MMFF94)=11.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.21894  SlogP: -0.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698977  Sterimol/B1: 2.9404  Sterimol/B2: 2.99992  Sterimol/B3: 3.11489
  Sterimol/B4: 5.98804  Sterimol/L: 10.8843 
 
 Surface and Volume Properties
  Accessible surface: 368.888  Positive charged surface: 190.834  Negative charged surface: 178.054  Volume: 164.125
  Hydrophobic surface: 103.721  Hydrophilic surface: 265.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02602184
OTAVA-ZINC05555515