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ENAMINE-ZINC03342655

 MMsINC code: MMs01384112
Type: Ionized
Formula: C18H19N2O5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H20N2O5S/c1-12-3-5-14(6-4-12)17(11-18(22)23)20-26(24,25)16-9-7-15(8-10-16)19-13(2)21/h3-10,17,20H,11H2,1-2H3,(H,19,21)(H,22,23)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.10176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -3.81234  SlogP: 1.20852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957778  Sterimol/B1: 2.16829  Sterimol/B2: 4.56975  Sterimol/B3: 5.07574
  Sterimol/B4: 7.40134  Sterimol/L: 17.8372 
 
 Surface and Volume Properties
  Accessible surface: 608.657  Positive charged surface: 320.749  Negative charged surface: 287.908  Volume: 337.625
  Hydrophobic surface: 415.324  Hydrophilic surface: 193.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01384111
ENAMINE-ZINC03342655