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VITASM-ZINC04616968

 MMsINC code: MMs03954311
Type: Ionized
Formula: C19H17N2O4S-
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C19H18N2O4S/c1-3-20-19-21(4-2)17(22)16(26-19)11-12-9-10-15(25-12)13-7-5-6-8-14(13)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/p-1/b16-11-,20-19-

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Potential Energy
Epot(MMFF94)=33.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -6.11046  SlogP: 2.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616398  Sterimol/B1: 2.43688  Sterimol/B2: 3.49902  Sterimol/B3: 4.09028
  Sterimol/B4: 9.38732  Sterimol/L: 16.3128 
 
 Surface and Volume Properties
  Accessible surface: 603.668  Positive charged surface: 353.544  Negative charged surface: 250.124  Volume: 339.125
  Hydrophobic surface: 449.671  Hydrophilic surface: 153.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03954310
VITASM-ZINC04616968