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ENAMINE-ZINC03434170

 MMsINC code: MMs01439469
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)Nc1c(cccc1C)C(C)C)=O
InChI:   InChI=1/C23H28N2O5S/c1-16(2)20-8-6-7-17(3)22(20)24-21(26)15-30-23(27)18-9-11-19(12-10-18)31(28,29)25-13-4-5-14-25/h6-12,16H,4-5,13-15H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.58036  SlogP: 3.69842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554619  Sterimol/B1: 2.7155  Sterimol/B2: 2.78714  Sterimol/B3: 5.84469
  Sterimol/B4: 7.19356  Sterimol/L: 19.8703 
 
 Surface and Volume Properties
  Accessible surface: 744.852  Positive charged surface: 463.025  Negative charged surface: 281.827  Volume: 418.125
  Hydrophobic surface: 576.413  Hydrophilic surface: 168.439
 
 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.