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ENAMINE-ZINC06623323

 MMsINC code: MMs01686978
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NO4S/c1-11(2)12-6-8-15(9-7-12)22(20,21)17-14-5-3-4-13(10-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=46.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.52048  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16819  Sterimol/B1: 3.54397  Sterimol/B2: 4.87502  Sterimol/B3: 4.88393
  Sterimol/B4: 6.47423  Sterimol/L: 13.2839 
 
 Surface and Volume Properties
  Accessible surface: 542.582  Positive charged surface: 305.084  Negative charged surface: 237.497  Volume: 289.875
  Hydrophobic surface: 327.088  Hydrophilic surface: 215.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01686979
ENAMINE-ZINC06623323