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ENAMINE-ZINC05674063

 MMsINC code: MMs01631680
Type: Neutral
Formula: C24H21NO4S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)NC(CCc2ccccc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C24H21NO4S/c1-16(11-12-17-7-3-2-4-8-17)25-24(27)18-13-14-20-22(15-18)30(28,29)21-10-6-5-9-19(21)23(20)26/h2-10,13-16H,11-12H2,1H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -6.28122  SlogP: 3.81487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478082  Sterimol/B1: 2.16823  Sterimol/B2: 2.65467  Sterimol/B3: 5.04056
  Sterimol/B4: 8.4761  Sterimol/L: 20.115 
 
 Surface and Volume Properties
  Accessible surface: 685.693  Positive charged surface: 348.32  Negative charged surface: 337.373  Volume: 387
  Hydrophobic surface: 535.696  Hydrophilic surface: 149.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.