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ENAMINE-ZINC03307199

 MMsINC code: MMs01361861
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H15NO4S/c1-16(11-12-6-3-2-4-7-12)21(19,20)14-9-5-8-13(10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=39.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.03574  SlogP: 2.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601661  Sterimol/B1: 1.969  Sterimol/B2: 3.3291  Sterimol/B3: 4.1301
  Sterimol/B4: 6.56892  Sterimol/L: 16.4401 
 
 Surface and Volume Properties
  Accessible surface: 513.383  Positive charged surface: 287.077  Negative charged surface: 226.306  Volume: 273.75
  Hydrophobic surface: 367.007  Hydrophilic surface: 146.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01361862
ENAMINE-ZINC03307199