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ENAMINE-ZINC00274357

 MMsINC code: MMs01227980
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H17NO4S/c1-10-8-11(2)15(12(3)9-10)22(20,21)17-14-6-4-13(5-7-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=89.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.81098  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145426  Sterimol/B1: 2.19334  Sterimol/B2: 2.79925  Sterimol/B3: 5.29809
  Sterimol/B4: 7.6569  Sterimol/L: 13.9921 
 
 Surface and Volume Properties
  Accessible surface: 515.297  Positive charged surface: 286.306  Negative charged surface: 228.991  Volume: 286.5
  Hydrophobic surface: 351.002  Hydrophilic surface: 164.295
 
 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


MMs01227981
ENAMINE-ZINC00274357