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OAKWOOD-ZINC00301733

 MMsINC code: MMs02542805
Type: Neutral
Formula: C14H10N4OS
SMILES:   s1c2cc(ccc2nc1N)-c1oc2c(n1)cc(N)cc2
InChI:   InChI=1/C14H10N4OS/c15-8-2-4-11-10(6-8)17-13(19-11)7-1-3-9-12(5-7)20-14(16)18-9/h1-6H,15H2,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -5.42916  SlogP: 3.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.98278e-08  Sterimol/B1: 2.18409  Sterimol/B2: 2.18591  Sterimol/B3: 2.69246
  Sterimol/B4: 5.89878  Sterimol/L: 17.3866 
 
 Surface and Volume Properties
  Accessible surface: 493.228  Positive charged surface: 290.669  Negative charged surface: 202.56  Volume: 247.875
  Hydrophobic surface: 288.986  Hydrophilic surface: 204.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.