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ENAMINE-ZINC05420318

 MMsINC code: MMs01610956
Type: Neutral
Formula: C24H24N2O2S
SMILES:   S(C(C(=O)NCC(=O)Nc1c(cccc1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O2S/c1-17-10-9-11-18(2)22(17)26-21(27)16-25-24(28)23(19-12-5-3-6-13-19)29-20-14-7-4-8-15-20/h3-15,23H,16H2,1-2H3,(H,25,28)(H,26,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.66412  SlogP: 4.98724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724978  Sterimol/B1: 3.57573  Sterimol/B2: 3.68744  Sterimol/B3: 5.11031
  Sterimol/B4: 9.36876  Sterimol/L: 16.602 
 
 Surface and Volume Properties
  Accessible surface: 708.881  Positive charged surface: 393.424  Negative charged surface: 315.457  Volume: 396.625
  Hydrophobic surface: 628.267  Hydrophilic surface: 80.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.