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PUBCHEM-ZINC03775883

 MMsINC code: MMs03075681
Type: Ionized
Formula: C6H9N2O3S-
SMILES:   SCC1NC(=O)NC(C1)C(=O)[O-]
InChI:   InChI=1/C6H10N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h3-4,12H,1-2H2,(H,9,10)(H2,7,8,11)/p-1/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-1.71812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.215 g/mol  logS: -1.19969  SlogP: -1.8938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856011  Sterimol/B1: 2.63736  Sterimol/B2: 3.09396  Sterimol/B3: 3.18926
  Sterimol/B4: 5.79677  Sterimol/L: 11.5448 
 
 Surface and Volume Properties
  Accessible surface: 351.121  Positive charged surface: 193.232  Negative charged surface: 157.889  Volume: 156.875
  Hydrophobic surface: 124.346  Hydrophilic surface: 226.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03075680
PUBCHEM-ZINC03775883