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ASINEX-ZINC00840247

 MMsINC code: MMs00187674
Type: Neutral
Formula: C27H32N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCc1cc(OC)c(OC)cc1)c1cc(C)c(cc1
)C)C
InChI:   InChI=1/C27H32N2O5S/c1-19-6-12-24(16-20(19)2)29(35(5,31)32)18-22-7-10-23(11-8-22)27(30)28-15-14-21-9-13-25(33-3)26(17-21)34-4/h6-13,16-17H,14-15,18H2,1-5H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.628 g/mol  logS: -6.09044  SlogP: 4.52571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534482  Sterimol/B1: 2.03849  Sterimol/B2: 2.78158  Sterimol/B3: 5.76384
  Sterimol/B4: 9.34433  Sterimol/L: 22.4868 
 
 Surface and Volume Properties
  Accessible surface: 830.687  Positive charged surface: 560.628  Negative charged surface: 270.059  Volume: 477.375
  Hydrophobic surface: 716.768  Hydrophilic surface: 113.919
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.