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ENAMINE-ZINC03426351

 MMsINC code: MMs01434690
Type: Neutral
Formula: C14H15NO5S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H15NO5S/c1-9(16)13(14(17)18)15-21(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15-16H,1H3,(H,17,18)/t9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.342 g/mol  logS: -3.22125  SlogP: 0.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154825  Sterimol/B1: 2.48777  Sterimol/B2: 2.50032  Sterimol/B3: 5.62943
  Sterimol/B4: 7.1653  Sterimol/L: 13.1972 
 
 Surface and Volume Properties
  Accessible surface: 508.314  Positive charged surface: 257.82  Negative charged surface: 238.197  Volume: 265
  Hydrophobic surface: 303.289  Hydrophilic surface: 205.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01434691
ENAMINE-ZINC03426351