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ASINEX-ZINC04939005

 MMsINC code: MMs00406461
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S1c2n(N=C1COc1ccc(cc1)C)c(nn2)-c1ccoc1C
InChI:   InChI=1/C16H14N4O2S/c1-10-3-5-12(6-4-10)22-9-14-19-20-15(17-18-16(20)23-14)13-7-8-21-11(13)2/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -6.564  SlogP: 3.50124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00613076  Sterimol/B1: 2.37279  Sterimol/B2: 2.51195  Sterimol/B3: 4.41012
  Sterimol/B4: 6.64974  Sterimol/L: 17.8777 
 
 Surface and Volume Properties
  Accessible surface: 571.059  Positive charged surface: 279.851  Negative charged surface: 291.208  Volume: 294.625
  Hydrophobic surface: 483.201  Hydrophilic surface: 87.858
 
 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.