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ASINEX-ZINC01380240

 MMsINC code: MMs00252573
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O5S/c1-3-29-22(26)17-6-4-8-19(14-17)23-21(25)18-7-5-13-24(15-18)30(27,28)20-11-9-16(2)10-12-20/h4,6,8-12,14,18H,3,5,7,13,15H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.78659  SlogP: 3.21112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101141  Sterimol/B1: 3.88743  Sterimol/B2: 4.25074  Sterimol/B3: 5.24027
  Sterimol/B4: 7.15798  Sterimol/L: 18.9433 
 
 Surface and Volume Properties
  Accessible surface: 716.844  Positive charged surface: 447.508  Negative charged surface: 269.336  Volume: 400.375
  Hydrophobic surface: 564.923  Hydrophilic surface: 151.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.