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AURORAFEINCHEMIE-ZINC00028233

 MMsINC code: MMs00445529
Type: Tautomer
Formula: C7H8N2O2S
SMILES:   s1ccnc1N/C(/O)=C\C(=O)C
InChI:   InChI=1/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-4,11H,1H3,(H,8,9)/b6-4+

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Potential Energy
Epot(MMFF94)=24.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.22728  SlogP: 1.5434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737891  Sterimol/B1: 2.46917  Sterimol/B2: 2.75515  Sterimol/B3: 3.31826
  Sterimol/B4: 5.03188  Sterimol/L: 11.8345 
 
 Surface and Volume Properties
  Accessible surface: 362.344  Positive charged surface: 210.074  Negative charged surface: 152.269  Volume: 162.25
  Hydrophobic surface: 254.578  Hydrophilic surface: 107.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Parent related molecule:


MMs00445528
AURORAFEINCHEMIE-ZINC00028233