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OTAVA-ZINC05372888

 MMsINC code: MMs02593507
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H15N3O4S/c1-11(23)20-14-6-8-15(9-7-14)21-19-22-17(24)16(27-19)10-12-2-4-13(5-3-12)18(25)26/h2-10H,1H3,(H,20,23)(H,25,26)(H,21,22,24)/b16-10-

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Potential Energy
Epot(MMFF94)=110.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -5.18814  SlogP: 3.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151904  Sterimol/B1: 2.685  Sterimol/B2: 3.51637  Sterimol/B3: 4.01181
  Sterimol/B4: 5.13658  Sterimol/L: 21.816 
 
 Surface and Volume Properties
  Accessible surface: 631.848  Positive charged surface: 338.468  Negative charged surface: 293.38  Volume: 331.5
  Hydrophobic surface: 374.823  Hydrophilic surface: 257.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02593508
OTAVA-ZINC05372888