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CHEMDIV-ZINC00470082

 MMsINC code: MMs00853778
Type: Ionized
Formula: C19H19N2O2S-
SMILES:   s1cccc1-c1n(c(cc1)CCC(=O)[O-])-c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H20N2O2S/c1-20(2)14-5-7-15(8-6-14)21-16(10-12-19(22)23)9-11-17(21)18-4-3-13-24-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.81727  SlogP: 2.95427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139464  Sterimol/B1: 2.99677  Sterimol/B2: 4.78335  Sterimol/B3: 5.80823
  Sterimol/B4: 8.10582  Sterimol/L: 13.6512 
 
 Surface and Volume Properties
  Accessible surface: 590.984  Positive charged surface: 360.758  Negative charged surface: 230.226  Volume: 329.125
  Hydrophobic surface: 493.015  Hydrophilic surface: 97.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00853777
CHEMDIV-ZINC00470082