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ENAMINE-ZINC03242158

 MMsINC code: MMs01325466
Type: Neutral
Formula: C23H23NO3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H23NO3S/c1-5-27-23(26)20-19(17-9-6-14(2)7-10-17)13-28-22(20)24-21(25)18-11-8-15(3)16(4)12-18/h6-13H,5H2,1-4H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -7.87696  SlogP: 5.76936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332311  Sterimol/B1: 2.08431  Sterimol/B2: 2.527  Sterimol/B3: 5.02609
  Sterimol/B4: 9.07046  Sterimol/L: 19.5475 
 
 Surface and Volume Properties
  Accessible surface: 688.646  Positive charged surface: 390.143  Negative charged surface: 298.503  Volume: 383.125
  Hydrophobic surface: 607.238  Hydrophilic surface: 81.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.