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ASINEX-ZINC04939112

 MMsINC code: MMs00406478
Type: Neutral
Formula: C17H14N4O2S
SMILES:   S1c2n(N=C1c1cc(OCC=C)ccc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H14N4O2S/c1-3-8-23-13-6-4-5-12(10-13)16-20-21-15(18-19-17(21)24-16)14-7-9-22-11(14)2/h3-7,9-10H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.391 g/mol  logS: -6.55987  SlogP: 3.72692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677254  Sterimol/B1: 2.61771  Sterimol/B2: 2.66051  Sterimol/B3: 3.98729
  Sterimol/B4: 5.82444  Sterimol/L: 19.8219 
 
 Surface and Volume Properties
  Accessible surface: 587.458  Positive charged surface: 276.604  Negative charged surface: 310.854  Volume: 309
  Hydrophobic surface: 439.518  Hydrophilic surface: 147.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.