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PUBCHEM-ZINC05889429

 MMsINC code: MMs03430955
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S(Cc1c2-c(nc([nH]c2N)N)nc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H17N5O2S/c1-21-10-4-3-9(5-11(10)22-2)23-7-8-6-18-14-12(8)13(16)19-15(17)20-14/h3-6H,7H2,1-2H3,(H5,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -5.05952  SlogP: 2.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855804  Sterimol/B1: 2.23647  Sterimol/B2: 2.51515  Sterimol/B3: 5.59264
  Sterimol/B4: 7.18996  Sterimol/L: 17.4468 
 
 Surface and Volume Properties
  Accessible surface: 567.312  Positive charged surface: 419.796  Negative charged surface: 143.544  Volume: 297.625
  Hydrophobic surface: 324.484  Hydrophilic surface: 242.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.