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ASINEX-ZINC01332651

 MMsINC code: MMs00238036
Type: Neutral
Formula: C22H21N3OS
SMILES:   S(CC(=O)N1CCc2c(C1)cccc2)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C22H21N3OS/c26-20(25-12-11-15-5-1-2-6-17(15)13-25)14-27-22-18-7-3-4-8-19(18)23-21(24-22)16-9-10-16/h1-8,16H,9-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.77922  SlogP: 4.45057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415026  Sterimol/B1: 2.097  Sterimol/B2: 4.69816  Sterimol/B3: 4.91423
  Sterimol/B4: 6.12233  Sterimol/L: 17.7831 
 
 Surface and Volume Properties
  Accessible surface: 632.688  Positive charged surface: 370.525  Negative charged surface: 257.616  Volume: 364.125
  Hydrophobic surface: 504.618  Hydrophilic surface: 128.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.