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ENAMINE-ZINC03459543

 MMsINC code: MMs01456335
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(OCC(=O)N2CCc3c2cccc3)=O)c(cc1)
C
InChI:   InChI=1/C25H24N2O5S/c1-17-6-5-8-20(14-17)26-33(30,31)21-11-10-18(2)22(15-21)25(29)32-16-24(28)27-13-12-19-7-3-4-9-23(19)27/h3-11,14-15,26H,12-13,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -6.4506  SlogP: 3.85031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120634  Sterimol/B1: 1.969  Sterimol/B2: 2.45302  Sterimol/B3: 7.88713
  Sterimol/B4: 9.51157  Sterimol/L: 17.0061 
 
 Surface and Volume Properties
  Accessible surface: 721.057  Positive charged surface: 430.043  Negative charged surface: 291.014  Volume: 423.25
  Hydrophobic surface: 594.304  Hydrophilic surface: 126.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.