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ASINEX-ZINC04849285

 MMsINC code: MMs00379676
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C22H23N3O2S/c1-4-16-12-17-7-5-6-14(2)21(17)25-22(16)28-13-20(27)24-19-10-8-18(9-11-19)23-15(3)26/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=104.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.34812  SlogP: 4.79479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216993  Sterimol/B1: 2.29824  Sterimol/B2: 2.55332  Sterimol/B3: 4.29984
  Sterimol/B4: 9.50729  Sterimol/L: 21.1848 
 
 Surface and Volume Properties
  Accessible surface: 689.387  Positive charged surface: 418.156  Negative charged surface: 266.111  Volume: 380.125
  Hydrophobic surface: 536.398  Hydrophilic surface: 152.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.