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PUBCHEM-ZINC06219302

 MMsINC code: MMs03617700
Type: Neutral
Formula: C11H12N4O4S
SMILES:   S(CC(OC)=O)c1nc2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C11H12N4O4S/c1-14-9-8(10(17)15(2)11(14)18)13-6(4-12-9)20-5-7(16)19-3/h4H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.307 g/mol  logS: -1.41465  SlogP: 0.3835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012293  Sterimol/B1: 2.37575  Sterimol/B2: 2.51302  Sterimol/B3: 3.13333
  Sterimol/B4: 7.00423  Sterimol/L: 15.5205 
 
 Surface and Volume Properties
  Accessible surface: 501.965  Positive charged surface: 382.45  Negative charged surface: 119.515  Volume: 248.75
  Hydrophobic surface: 318.05  Hydrophilic surface: 183.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.