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ASINEX-ZINC04848623

 MMsINC code: MMs00379011
Type: Neutral
Formula: C25H22N2OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc2c(cc1Cc1ccccc1)cccc2
InChI:   InChI=1/C25H22N2OS/c1-18-9-5-7-13-22(18)26-24(28)17-29-25-21(15-19-10-3-2-4-11-19)16-20-12-6-8-14-23(20)27-25/h2-14,16H,15,17H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -7.26591  SlogP: 5.86479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693128  Sterimol/B1: 2.55382  Sterimol/B2: 5.20494  Sterimol/B3: 5.28358
  Sterimol/B4: 8.12494  Sterimol/L: 17.3103 
 
 Surface and Volume Properties
  Accessible surface: 695.058  Positive charged surface: 400.695  Negative charged surface: 289.193  Volume: 391
  Hydrophobic surface: 634.402  Hydrophilic surface: 60.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.