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PUBCHEM-ZINC05821634

 MMsINC code: MMs03400678
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S(=O)(=O)(CCCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H12N4O2S/c1-2-3-4-16(14,15)9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -2.96809  SlogP: 0.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693055  Sterimol/B1: 2.69323  Sterimol/B2: 4.08255  Sterimol/B3: 4.30644
  Sterimol/B4: 5.1046  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 438.437  Positive charged surface: 313.619  Negative charged surface: 124.818  Volume: 206.375
  Hydrophobic surface: 251.263  Hydrophilic surface: 187.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.