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ASINEX-ZINC04322110

 MMsINC code: MMs00325901
Type: Neutral
Formula: C6H8N2O3S
SMILES:   S1CC(N=C1NC(=O)C)C(O)=O
InChI:   InChI=1/C6H8N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h4H,2H2,1H3,(H,10,11)(H,7,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=21.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -1.44507  SlogP: -0.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528052  Sterimol/B1: 2.54637  Sterimol/B2: 3.20496  Sterimol/B3: 3.22489
  Sterimol/B4: 4.02443  Sterimol/L: 12.2941 
 
 Surface and Volume Properties
  Accessible surface: 357.945  Positive charged surface: 215.687  Negative charged surface: 142.257  Volume: 155.25
  Hydrophobic surface: 151.356  Hydrophilic surface: 206.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00325902
ASINEX-ZINC04322110