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IBS-ZINC04956903

 MMsINC code: MMs01909497
Type: Neutral
Formula: C17H20N2O4S
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)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.62659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -5.30801  SlogP: 0.81417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615273  Sterimol/B1: 3.57974  Sterimol/B2: 3.9116  Sterimol/B3: 3.94076
  Sterimol/B4: 5.86621  Sterimol/L: 18.0392 
 
 Surface and Volume Properties
  Accessible surface: 594.169  Positive charged surface: 360.081  Negative charged surface: 234.088  Volume: 319.125
  Hydrophobic surface: 376.371  Hydrophilic surface: 217.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Ions/Tautomers related molecules


MMs01909498
IBS-ZINC04956903