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PUBCHEM-ZINC04401157

 MMsINC code: MMs03119136
Type: Neutral
Formula: C7H8N2O2S
SMILES:   s1ccnc1/C(=N/OC(=O)C)/C
InChI:   InChI=1/C7H8N2O2S/c1-5(9-11-6(2)10)7-8-3-4-12-7/h3-4H,1-2H3/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -0.92929  SlogP: 1.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260036  Sterimol/B1: 2.27592  Sterimol/B2: 2.37621  Sterimol/B3: 2.51206
  Sterimol/B4: 7.27841  Sterimol/L: 10.8892 
 
 Surface and Volume Properties
  Accessible surface: 377.478  Positive charged surface: 215.555  Negative charged surface: 161.924  Volume: 162.25
  Hydrophobic surface: 296.792  Hydrophilic surface: 80.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.