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IBS-ZINC02263069

 MMsINC code: MMs01818104
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(Oc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NCCCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O5S/c1-4-5-14-23-22(26)21(24-17(3)25)15-18-8-10-19(11-9-18)29-30(27,28)20-12-6-16(2)7-13-20/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H,24,25)/b21-15-

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Potential Energy
Epot(MMFF94)=122.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -5.89776  SlogP: 3.15602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478188  Sterimol/B1: 3.71285  Sterimol/B2: 4.07747  Sterimol/B3: 4.40482
  Sterimol/B4: 7.63759  Sterimol/L: 19.4412 
 
 Surface and Volume Properties
  Accessible surface: 712.982  Positive charged surface: 418.964  Negative charged surface: 294.017  Volume: 401.875
  Hydrophobic surface: 548.211  Hydrophilic surface: 164.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.