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ENAMINE-ZINC06849311

 MMsINC code: MMs01705301
Type: Neutral
Formula: C24H25NO3S
SMILES:   S(=O)(=O)(CCC(=O)NC(C)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H25NO3S/c1-18-8-14-23(15-9-18)29(27,28)17-16-24(26)25-19(2)20-10-12-22(13-11-20)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.57547  SlogP: 4.79872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04313  Sterimol/B1: 2.73086  Sterimol/B2: 4.65887  Sterimol/B3: 4.9091
  Sterimol/B4: 5.26464  Sterimol/L: 23.7611 
 
 Surface and Volume Properties
  Accessible surface: 725.285  Positive charged surface: 378.854  Negative charged surface: 335.697  Volume: 396.375
  Hydrophobic surface: 614.123  Hydrophilic surface: 111.162
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.