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ENAMINE-ZINC02647064

 MMsINC code: MMs01272890
Type: Neutral
Formula: C25H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)c(cc1)C
InChI:   InChI=1/C25H26N2O4S/c1-19-12-13-22(32(29,30)27-14-16-31-17-15-27)18-23(19)25(28)26-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -5.74577  SlogP: 3.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129661  Sterimol/B1: 2.15346  Sterimol/B2: 2.34399  Sterimol/B3: 6.99312
  Sterimol/B4: 11.0477  Sterimol/L: 17.3404 
 
 Surface and Volume Properties
  Accessible surface: 722.382  Positive charged surface: 435.362  Negative charged surface: 287.02  Volume: 425.875
  Hydrophobic surface: 636.526  Hydrophilic surface: 85.856
 
 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.