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PUBCHEM-ZINC05134376

 MMsINC code: MMs03209329
Type: Ionized
Formula: C7H7NO4S-2
SMILES:   S1CC(=NC(CC1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -1.87173  SlogP: -2.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225135  Sterimol/B1: 2.86161  Sterimol/B2: 3.90593  Sterimol/B3: 3.90954
  Sterimol/B4: 4.70484  Sterimol/L: 10.0059 
 
 Surface and Volume Properties
  Accessible surface: 351.807  Positive charged surface: 157.784  Negative charged surface: 194.023  Volume: 159.75
  Hydrophobic surface: 117.642  Hydrophilic surface: 234.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03209328
PUBCHEM-ZINC05134376