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ASINEX-ZINC00356321

 MMsINC code: MMs00123580
Type: Neutral
Formula: C8H11NO5S
SMILES:   S(=O)(=O)(N)c1oc(cc1)C(OC(C)C)=O
InChI:   InChI=1/C8H11NO5S/c1-5(2)13-8(10)6-3-4-7(14-6)15(9,11)12/h3-5H,1-2H3,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=17.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.244 g/mol  logS: -2.71047  SlogP: 0.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876582  Sterimol/B1: 2.52496  Sterimol/B2: 2.80701  Sterimol/B3: 4.31656
  Sterimol/B4: 5.67046  Sterimol/L: 13.1407 
 
 Surface and Volume Properties
  Accessible surface: 439.378  Positive charged surface: 242.204  Negative charged surface: 197.174  Volume: 191.75
  Hydrophobic surface: 209.348  Hydrophilic surface: 230.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00123581
ASINEX-ZINC00356321