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ASINEX-ZINC04966936

 MMsINC code: MMs00415761
Type: Neutral
Formula: C23H25N3OS
SMILES:   S(CC(=O)NC1CCCCCC1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H25N3OS/c27-21(24-18-12-6-1-2-7-13-18)16-28-23-19-14-8-9-15-20(19)25-22(26-23)17-10-4-3-5-11-17/h3-5,8-11,14-15,18H,1-2,6-7,12-13,16H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -8.31167  SlogP: 5.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260716  Sterimol/B1: 2.55374  Sterimol/B2: 3.48094  Sterimol/B3: 3.7135
  Sterimol/B4: 11.6236  Sterimol/L: 17.893 
 
 Surface and Volume Properties
  Accessible surface: 678.39  Positive charged surface: 411.14  Negative charged surface: 256.178  Volume: 385.75
  Hydrophobic surface: 583.45  Hydrophilic surface: 94.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.