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PUBCHEM-ZINC05426313

 MMsINC code: MMs03266981
Type: Ionized
Formula: C5H5N2O3S-
SMILES:   SC=1NC(=O)CC(N=1)C(=O)[O-]
InChI:   InChI=1/C5H6N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=6.35517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.172 g/mol  logS: -1.57666  SlogP: -2.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123975  Sterimol/B1: 2.84981  Sterimol/B2: 3.20903  Sterimol/B3: 3.29686
  Sterimol/B4: 5.25218  Sterimol/L: 9.60675 
 
 Surface and Volume Properties
  Accessible surface: 322.034  Positive charged surface: 132.812  Negative charged surface: 189.222  Volume: 134.25
  Hydrophobic surface: 77.2767  Hydrophilic surface: 244.7573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03266980
PUBCHEM-ZINC05426313