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ASINEX-ZINC01364526

 MMsINC code: MMs00248138
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cccc1-c1nc(on1)C1CCCN(C1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H24N4O2S/c23-18(19-14-7-2-1-3-8-14)22-10-4-6-13(12-22)17-20-16(21-24-17)15-9-5-11-25-15/h5,9,11,13-14H,1-4,6-8,10,12H2,(H,19,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=34.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -4.64719  SlogP: 4.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451454  Sterimol/B1: 2.60152  Sterimol/B2: 3.34856  Sterimol/B3: 3.95589
  Sterimol/B4: 7.14978  Sterimol/L: 20.0543 
 
 Surface and Volume Properties
  Accessible surface: 632.709  Positive charged surface: 409.233  Negative charged surface: 223.475  Volume: 339.25
  Hydrophobic surface: 551.768  Hydrophilic surface: 80.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.