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ENAMINE-ZINC06508785

 MMsINC code: MMs01665163
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cc3c(cc2)cccc3)c(cc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17-9-12-21(29(27,28)25-13-5-2-6-14-25)16-22(17)23(26)24-20-11-10-18-7-3-4-8-19(18)15-20/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.37438  SlogP: 4.57512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541712  Sterimol/B1: 2.30723  Sterimol/B2: 3.46737  Sterimol/B3: 4.40225
  Sterimol/B4: 9.12105  Sterimol/L: 19.09 
 
 Surface and Volume Properties
  Accessible surface: 672.208  Positive charged surface: 399.457  Negative charged surface: 262.32  Volume: 385.625
  Hydrophobic surface: 592.088  Hydrophilic surface: 80.12
 
 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.