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PUBCHEM-ZINC00666042

 MMsINC code: MMs02723427
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C24H26N2O3S/c1-18-7-6-10-22(17-18)25-24(27)16-13-20-11-14-23(15-12-20)30(28,29)26-19(2)21-8-4-3-5-9-21/h3-12,14-15,17,19,26H,13,16H2,1-2H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.70527  SlogP: 4.70129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378645  Sterimol/B1: 2.88889  Sterimol/B2: 4.14197  Sterimol/B3: 4.65056
  Sterimol/B4: 5.56556  Sterimol/L: 23.8151 
 
 Surface and Volume Properties
  Accessible surface: 728.921  Positive charged surface: 408.374  Negative charged surface: 320.547  Volume: 409
  Hydrophobic surface: 596.572  Hydrophilic surface: 132.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.