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PUBCHEM-ZINC06068766

 MMsINC code: MMs03521660
Type: Ionized
Formula: C8H8NO6S-
SMILES:   S(Oc1c(C=O)c(cnc1C)CO)(=O)(=O)[O-]
InChI:   InChI=1/C8H9NO6S/c1-5-8(15-16(12,13)14)7(4-11)6(3-10)2-9-5/h2,4,10H,3H2,1H3,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=29.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: -0.47163  SlogP: -0.19978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727718  Sterimol/B1: 2.34531  Sterimol/B2: 2.54409  Sterimol/B3: 3.61841
  Sterimol/B4: 6.51391  Sterimol/L: 11.3776 
 
 Surface and Volume Properties
  Accessible surface: 388.391  Positive charged surface: 208.417  Negative charged surface: 179.973  Volume: 187.125
  Hydrophobic surface: 165.538  Hydrophilic surface: 222.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03521659
PUBCHEM-ZINC06068766