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IBS-ZINC04956903

 MMsINC code: MMs01909498
Type: Ionized
Formula: C17H19N2O4S-
SMILES:   S(C(CCCC)C(=O)[O-])C1=[NH+]C([O-])=C(Cc2ccccc2)C(=O)N1
InChI:   InChI=1/C17H20N2O4S/c1-2-3-9-13(16(22)23)24-17-18-14(20)12(15(21)19-17)10-11-7-5-4-6-8-11/h4-8,13H,2-3,9-10H2,1H3,(H,22,23)(H2,18,19,20,21)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=-74.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -5.56846  SlogP: -0.52053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453171  Sterimol/B1: 3.58877  Sterimol/B2: 3.65546  Sterimol/B3: 4.07176
  Sterimol/B4: 6.78578  Sterimol/L: 18.5756 
 
 Surface and Volume Properties
  Accessible surface: 593.749  Positive charged surface: 353.108  Negative charged surface: 240.642  Volume: 317.75
  Hydrophobic surface: 386.88  Hydrophilic surface: 206.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01909497
IBS-ZINC04956903