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ASINEX-ZINC04848624

 MMsINC code: MMs00379012
Type: Neutral
Formula: C25H22N2O2S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(cc1Cc1ccccc1)cccc2
InChI:   InChI=1/C25H22N2O2S/c1-29-22-12-7-11-21(16-22)26-24(28)17-30-25-20(14-18-8-3-2-4-9-18)15-19-10-5-6-13-23(19)27-25/h2-13,15-16H,14,17H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -7.15582  SlogP: 5.56497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521407  Sterimol/B1: 2.86776  Sterimol/B2: 4.97186  Sterimol/B3: 6.62593
  Sterimol/B4: 6.82452  Sterimol/L: 19.1652 
 
 Surface and Volume Properties
  Accessible surface: 706.274  Positive charged surface: 440.985  Negative charged surface: 260.134  Volume: 400.75
  Hydrophobic surface: 626.982  Hydrophilic surface: 79.292
 
 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.