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ASINEX-ZINC01339904

 MMsINC code: MMs00239392
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1C)cc1CCCc1c2
InChI:   InChI=1/C23H24N2O3S/c1-14-9-17-10-15-5-4-6-16(15)11-19(17)25-23(14)29-13-22(26)24-20-12-18(27-2)7-8-21(20)28-3/h7-12H,4-6,13H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.92476  SlogP: 4.77986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180284  Sterimol/B1: 2.03473  Sterimol/B2: 2.66766  Sterimol/B3: 3.96235
  Sterimol/B4: 10.4096  Sterimol/L: 20.0758 
 
 Surface and Volume Properties
  Accessible surface: 714.773  Positive charged surface: 507.27  Negative charged surface: 202.033  Volume: 388.875
  Hydrophobic surface: 615.693  Hydrophilic surface: 99.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.