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IBS-ZINC04872542

 MMsINC code: MMs01904394
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(Oc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NCCO)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O6S/c1-14-3-9-18(10-4-14)29(26,27)28-17-7-5-16(6-8-17)13-19(22-15(2)24)20(25)21-11-12-23/h3-10,13,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/b19-13+

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Potential Energy
Epot(MMFF94)=123.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -4.65102  SlogP: 1.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733803  Sterimol/B1: 3.09992  Sterimol/B2: 3.66168  Sterimol/B3: 5.7364
  Sterimol/B4: 7.83869  Sterimol/L: 17.7102 
 
 Surface and Volume Properties
  Accessible surface: 666.806  Positive charged surface: 400.628  Negative charged surface: 266.177  Volume: 372.25
  Hydrophobic surface: 472.943  Hydrophilic surface: 193.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.