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PUBCHEM-ZINC05519870

 MMsINC code: MMs03295807
Type: Neutral
Formula: C14H10N4S
SMILES:   s1c2c(nc1Cn1nc3c(n1)cccc3)cccc2
InChI:   InChI=1/C14H10N4S/c1-2-6-11-10(5-1)16-18(17-11)9-14-15-12-7-3-4-8-13(12)19-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.328 g/mol  logS: -3.3355  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115147  Sterimol/B1: 2.45059  Sterimol/B2: 3.3121  Sterimol/B3: 4.67329
  Sterimol/B4: 5.34339  Sterimol/L: 14.5282 
 
 Surface and Volume Properties
  Accessible surface: 491.682  Positive charged surface: 260.999  Negative charged surface: 230.683  Volume: 241.375
  Hydrophobic surface: 411.423  Hydrophilic surface: 80.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.