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ASINEX-ZINC04938926

 MMsINC code: MMs00406444
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S1c2n(N=C1c1cc(OC)ccc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C15H12N4O2S/c1-9-12(6-7-21-9)13-16-17-15-19(13)18-14(22-15)10-4-3-5-11(8-10)20-2/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -6.06364  SlogP: 3.17072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477146  Sterimol/B1: 2.37101  Sterimol/B2: 2.51046  Sterimol/B3: 4.18916
  Sterimol/B4: 5.72525  Sterimol/L: 17.6055 
 
 Surface and Volume Properties
  Accessible surface: 530.799  Positive charged surface: 272.084  Negative charged surface: 258.714  Volume: 278
  Hydrophobic surface: 439.914  Hydrophilic surface: 90.885
 
 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.