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ENAMINE-ZINC06508572

 MMsINC code: MMs01665036
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C17H19NO4S/c1-10-6-5-7-15(12(10)3)18-23(21,22)16-9-14(17(19)20)8-11(2)13(16)4/h5-9,18H,1-4H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=49.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.54535  SlogP: 2.08458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.451732  Sterimol/B1: 2.02263  Sterimol/B2: 4.46689  Sterimol/B3: 6.04755
  Sterimol/B4: 7.88743  Sterimol/L: 11.9809 
 
 Surface and Volume Properties
  Accessible surface: 514.714  Positive charged surface: 258.848  Negative charged surface: 255.866  Volume: 306.75
  Hydrophobic surface: 356.542  Hydrophilic surface: 158.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01665035
ENAMINE-ZINC06508572