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KEYORGANICS-ZINC02383821

 MMsINC code: MMs02110076
Type: Ionized
Formula: C19H19N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1ccc(cc1)C#N)C(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H20N2O4S/c1-12-8-13(2)18(14(3)9-12)26(24,25)21-17(19(22)23)10-15-4-6-16(11-20)7-5-15/h4-9,17,21H,10H2,1-3H3,(H,22,23)/p-1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=57.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -4.45431  SlogP: 1.12301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151453  Sterimol/B1: 3.55312  Sterimol/B2: 4.72979  Sterimol/B3: 4.76684
  Sterimol/B4: 5.70423  Sterimol/L: 16.6842 
 
 Surface and Volume Properties
  Accessible surface: 591.639  Positive charged surface: 302.836  Negative charged surface: 288.803  Volume: 342.875
  Hydrophobic surface: 405.215  Hydrophilic surface: 186.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs02110075
KEYORGANICS-ZINC02383821