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PUBCHEM-ZINC05592424

 MMsINC code: MMs03316544
Type: Ionized
Formula: C18H22NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OCC)c(OCCCCC)cc1
InChI:   InChI=1/C18H23NO4S/c1-4-6-7-10-23-14-9-8-13(11-15(14)22-5-2)17-19-12(3)16(24-17)18(20)21/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=54.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -5.62372  SlogP: 3.44972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132781  Sterimol/B1: 2.51571  Sterimol/B2: 2.70856  Sterimol/B3: 3.44223
  Sterimol/B4: 9.0243  Sterimol/L: 20.4266 
 
 Surface and Volume Properties
  Accessible surface: 659.378  Positive charged surface: 432.744  Negative charged surface: 226.633  Volume: 336.125
  Hydrophobic surface: 513.224  Hydrophilic surface: 146.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03316543
PUBCHEM-ZINC05592424