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CHEMDIV-ZINC04670249

 MMsINC code: MMs00940998
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H19NO4S/c1-11-8-12(2)16(13(3)9-11)23(21,22)18-10-14-4-6-15(7-5-14)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=54.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.75502  SlogP: 3.05496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122552  Sterimol/B1: 2.39226  Sterimol/B2: 3.89625  Sterimol/B3: 5.28622
  Sterimol/B4: 6.82321  Sterimol/L: 17.2467 
 
 Surface and Volume Properties
  Accessible surface: 564.635  Positive charged surface: 312.362  Negative charged surface: 252.274  Volume: 303.875
  Hydrophobic surface: 401.603  Hydrophilic surface: 163.032
 
 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


MMs00940999
CHEMDIV-ZINC04670249