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PUBCHEM-ZINC05338012

 MMsINC code: MMs03244251
Type: Neutral
Formula: C14H14N4S
SMILES:   s1c2ncnc(N)c2c2cc3CCCCCc3nc12
InChI:   InChI=1/C14H14N4S/c15-12-11-9-6-8-4-2-1-3-5-10(8)18-13(9)19-14(11)17-7-16-12/h6-7H,1-5H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -5.54188  SlogP: 3.09054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481021  Sterimol/B1: 2.68297  Sterimol/B2: 3.29936  Sterimol/B3: 3.55384
  Sterimol/B4: 5.64359  Sterimol/L: 14.1294 
 
 Surface and Volume Properties
  Accessible surface: 458.704  Positive charged surface: 290.696  Negative charged surface: 157.032  Volume: 247
  Hydrophobic surface: 301.146  Hydrophilic surface: 157.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.