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ASINEX-ZINC04511832

 MMsINC code: MMs00346375
Type: Neutral
Formula: C16H12N4OS
SMILES:   S1c2n(N=C1\C=C\c1ccccc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C16H12N4OS/c1-11-13(9-10-21-11)15-17-18-16-20(15)19-14(22-16)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -6.51908  SlogP: 3.82722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00214611  Sterimol/B1: 2.16074  Sterimol/B2: 2.51034  Sterimol/B3: 4.24071
  Sterimol/B4: 5.7004  Sterimol/L: 17.9153 
 
 Surface and Volume Properties
  Accessible surface: 543.646  Positive charged surface: 240.708  Negative charged surface: 302.939  Volume: 285.875
  Hydrophobic surface: 460.535  Hydrophilic surface: 83.111
 
 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.