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PUBCHEM-ZINC05134376

 MMsINC code: MMs03209328
Type: Neutral
Formula: C7H9NO4S
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)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -1.35083  SlogP: 0.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161489  Sterimol/B1: 2.43916  Sterimol/B2: 4.00238  Sterimol/B3: 4.00246
  Sterimol/B4: 4.95271  Sterimol/L: 10.3381 
 
 Surface and Volume Properties
  Accessible surface: 368.077  Positive charged surface: 218.295  Negative charged surface: 149.782  Volume: 166
  Hydrophobic surface: 122.473  Hydrophilic surface: 245.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03209329
PUBCHEM-ZINC05134376