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ASINEX-ZINC00918294

 MMsINC code: MMs00219798
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)C1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O5S/c1-29-19-7-10-21(11-8-19)31(27,28)25(18-5-3-4-6-18)15-17-13-16-14-20(30-2)9-12-22(16)24-23(17)26/h7-14,18H,3-6,15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -4.98936  SlogP: 3.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559209  Sterimol/B1: 2.38055  Sterimol/B2: 3.76595  Sterimol/B3: 5.92389
  Sterimol/B4: 6.27797  Sterimol/L: 20.8861 
 
 Surface and Volume Properties
  Accessible surface: 656.906  Positive charged surface: 444.911  Negative charged surface: 211.995  Volume: 403
  Hydrophobic surface: 538.902  Hydrophilic surface: 118.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.