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ASINEX-ZINC04936341

 MMsINC code: MMs00405600
Type: Neutral
Formula: C23H25N3OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C23H25N3OS/c1-17-9-7-8-14-26(17)22(27)16-28-23-19-12-5-6-13-20(19)24-21(25-23)15-18-10-3-2-4-11-18/h2-6,10-13,17H,7-9,14-16H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=97.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.24977  SlogP: 4.71367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714601  Sterimol/B1: 2.86205  Sterimol/B2: 4.86141  Sterimol/B3: 4.99047
  Sterimol/B4: 8.34058  Sterimol/L: 15.7261 
 
 Surface and Volume Properties
  Accessible surface: 665.425  Positive charged surface: 428.492  Negative charged surface: 231.525  Volume: 383.875
  Hydrophobic surface: 576.122  Hydrophilic surface: 89.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.