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ENAMINE-ZINC03326198

 MMsINC code: MMs01373356
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(NCCC(=O)NC(c1ccccc1)c1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H26N2O3S/c1-18-13-14-22(17-19(18)2)30(28,29)25-16-15-23(27)26-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24-25H,15-16H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.76099  SlogP: 3.97314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141659  Sterimol/B1: 2.54249  Sterimol/B2: 4.24456  Sterimol/B3: 7.21976
  Sterimol/B4: 7.66165  Sterimol/L: 18.1407 
 
 Surface and Volume Properties
  Accessible surface: 738.461  Positive charged surface: 405.373  Negative charged surface: 333.089  Volume: 409.625
  Hydrophobic surface: 625.727  Hydrophilic surface: 112.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.