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PUBCHEM-ZINC05517259

 MMsINC code: MMs03295230
Type: Neutral
Formula: C11H8N4O2S
SMILES:   s1c(nnc1N)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C11H8N4O2S/c12-11-14-13-8(18-11)5-15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4H,5H2,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.277 g/mol  logS: -3.19354  SlogP: 1.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131347  Sterimol/B1: 2.44837  Sterimol/B2: 3.11965  Sterimol/B3: 4.13416
  Sterimol/B4: 5.43292  Sterimol/L: 13.5807 
 
 Surface and Volume Properties
  Accessible surface: 447.777  Positive charged surface: 232.391  Negative charged surface: 215.387  Volume: 217.375
  Hydrophobic surface: 242.336  Hydrophilic surface: 205.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.