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PUBCHEM-ZINC03814992

 MMsINC code: MMs03077146
Type: Neutral
Formula: C15H16N4O2S
SMILES:   s1c2nc(nc(N)c2c(C)c1-c1cc(OC)ccc1OC)N
InChI:   InChI=1/C15H16N4O2S/c1-7-11-13(16)18-15(17)19-14(11)22-12(7)9-6-8(20-2)4-5-10(9)21-3/h4-6H,1-3H3,(H4,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -5.56384  SlogP: 2.84832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557584  Sterimol/B1: 2.31359  Sterimol/B2: 2.73422  Sterimol/B3: 4.29479
  Sterimol/B4: 7.79838  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 536.859  Positive charged surface: 380.985  Negative charged surface: 150.834  Volume: 285.875
  Hydrophobic surface: 342.58  Hydrophilic surface: 194.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.