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ASINEX-ZINC04848618

 MMsINC code: MMs00379006
Type: Neutral
Formula: C25H22N2O2S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1Cc1ccccc1)cccc2
InChI:   InChI=1/C25H22N2O2S/c1-29-22-13-11-21(12-14-22)26-24(28)17-30-25-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-23(19)27-25/h2-14,16H,15,17H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=123.34 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: 0.0469518  Sterimol/B1: 3.47998  Sterimol/B2: 4.10249  Sterimol/B3: 6.45215
  Sterimol/B4: 6.98241  Sterimol/L: 19.7408 
 
 Surface and Volume Properties
  Accessible surface: 709.938  Positive charged surface: 440.418  Negative charged surface: 264.445  Volume: 400.125
  Hydrophobic surface: 629.993  Hydrophilic surface: 79.945
 
 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.