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ASINEX-ZINC04451655

 MMsINC code: MMs00336532
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H20N4O3S/c25-18(14-28-20-23-22-19(27-20)15-4-2-1-3-5-15)21-16-6-8-17(9-7-16)24-10-12-26-13-11-24/h1-9H,10-14H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -7.19037  SlogP: 3.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115834  Sterimol/B1: 3.09307  Sterimol/B2: 3.40087  Sterimol/B3: 3.4169
  Sterimol/B4: 4.53968  Sterimol/L: 23.8359 
 
 Surface and Volume Properties
  Accessible surface: 679.375  Positive charged surface: 422.266  Negative charged surface: 257.109  Volume: 361.125
  Hydrophobic surface: 503.802  Hydrophilic surface: 175.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.