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ENAMINE-ZINC04207313

 MMsINC code: MMs01534895
Type: Neutral
Formula: C9H9N2O3S-
SMILES:   s1cc(nc1N1CCCC1=O)CC(=O)[O-]
InChI:   InChI=1/C9H10N2O3S/c12-7-2-1-3-11(7)9-10-6(5-15-9)4-8(13)14/h5H,1-4H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=14.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.62912  SlogP: -0.43773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445686  Sterimol/B1: 2.71493  Sterimol/B2: 2.83342  Sterimol/B3: 3.49776
  Sterimol/B4: 5.45088  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 406.476  Positive charged surface: 217.682  Negative charged surface: 188.794  Volume: 190.875
  Hydrophobic surface: 258.325  Hydrophilic surface: 148.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Ions/Tautomers related molecules


MMs01534896
ENAMINE-ZINC04207313