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ASINEX-ZINC00825709

 MMsINC code: MMs00182848
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC(C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H26N2O3S/c1-22(24-11-5-2-6-12-24)29-28(31)25-19-17-23(18-20-25)21-30(26-13-7-3-8-14-26)34(32,33)27-15-9-4-10-16-27/h2-20,22H,21H2,1H3,(H,29,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -7.13144  SlogP: 5.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469591  Sterimol/B1: 2.64012  Sterimol/B2: 4.86075  Sterimol/B3: 5.06786
  Sterimol/B4: 7.7175  Sterimol/L: 20.4557 
 
 Surface and Volume Properties
  Accessible surface: 765.374  Positive charged surface: 413.318  Negative charged surface: 352.057  Volume: 452.75
  Hydrophobic surface: 667.469  Hydrophilic surface: 97.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.