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ENAMINE-ZINC03549134

 MMsINC code: MMs01502509
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H24N2O3S/c1-17-12-13-19(16-22(17)29(27,28)25-14-5-2-6-15-25)23(26)24-21-11-7-9-18-8-3-4-10-20(18)21/h3-4,7-13,16H,2,5-6,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.06093  SlogP: 4.57512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244244  Sterimol/B1: 2.54475  Sterimol/B2: 3.52558  Sterimol/B3: 4.04177
  Sterimol/B4: 7.97002  Sterimol/L: 19.4923 
 
 Surface and Volume Properties
  Accessible surface: 650.956  Positive charged surface: 370.63  Negative charged surface: 270.057  Volume: 383
  Hydrophobic surface: 569.309  Hydrophilic surface: 81.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.