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ASINEX-ZINC01342474

 MMsINC code: MMs00240385
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C18H23N3O2S/c1-18(2,3)17-19-14-7-5-4-6-13(14)16(20-17)24-12-15(22)21-8-10-23-11-9-21/h4-7H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.42274  SlogP: 2.8782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05059  Sterimol/B1: 2.40041  Sterimol/B2: 2.59386  Sterimol/B3: 4.83886
  Sterimol/B4: 9.20891  Sterimol/L: 16.2212 
 
 Surface and Volume Properties
  Accessible surface: 596.418  Positive charged surface: 406.361  Negative charged surface: 184.521  Volume: 333.375
  Hydrophobic surface: 456.101  Hydrophilic surface: 140.317
 
 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.