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ENAMINE-ZINC03215606

 MMsINC code: MMs01309704
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C24H22N2O5S/c1-16-14-17-8-3-6-13-22(17)26(16)32(29,30)19-10-7-9-18(15-19)23(27)25-21-12-5-4-11-20(21)24(28)31-2/h3-13,15-16H,14H2,1-2H3,(H,25,27)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -5.9851  SlogP: 3.86537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512539  Sterimol/B1: 3.0473  Sterimol/B2: 3.1743  Sterimol/B3: 5.35059
  Sterimol/B4: 7.732  Sterimol/L: 18.5822 
 
 Surface and Volume Properties
  Accessible surface: 707.112  Positive charged surface: 417.961  Negative charged surface: 289.151  Volume: 407
  Hydrophobic surface: 585.21  Hydrophilic surface: 121.902
 
 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.