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CHEMDIV-ZINC02928570

 MMsINC code: MMs00893138
Type: Neutral
Formula: C19H19N3O6S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1ccc(cc1)C(C)C)c1cc2NC(=O)C(=O)Nc2cc1
InChI:   InChI=1/C19H19N3O6S/c1-11(2)12-3-5-13(6-4-12)22(10-17(23)24)29(27,28)14-7-8-15-16(9-14)21-19(26)18(25)20-15/h3-9,11H,10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=93.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -5.17552  SlogP: 1.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938219  Sterimol/B1: 2.41231  Sterimol/B2: 4.90232  Sterimol/B3: 5.29065
  Sterimol/B4: 8.69559  Sterimol/L: 15.9217 
 
 Surface and Volume Properties
  Accessible surface: 639.359  Positive charged surface: 364.082  Negative charged surface: 275.276  Volume: 356.5
  Hydrophobic surface: 308.957  Hydrophilic surface: 330.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00893139
CHEMDIV-ZINC02928570