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ENAMINE-ZINC03429424

 MMsINC code: MMs01436617
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCC(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C26H28N2O4S/c1-20(29)21-13-15-24(16-14-21)33(31,32)28(2)19-26(30)27-18-17-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,17-19H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -5.45688  SlogP: 3.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927519  Sterimol/B1: 2.34992  Sterimol/B2: 2.99265  Sterimol/B3: 5.49026
  Sterimol/B4: 10.1793  Sterimol/L: 17.6729 
 
 Surface and Volume Properties
  Accessible surface: 745.426  Positive charged surface: 451.892  Negative charged surface: 293.533  Volume: 447.125
  Hydrophobic surface: 613.726  Hydrophilic surface: 131.7
 
 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.