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ENAMINE-ZINC03888192

 MMsINC code: MMs01529253
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=33.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.39618  SlogP: 1.72372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107131  Sterimol/B1: 2.3758  Sterimol/B2: 2.65681  Sterimol/B3: 5.37366
  Sterimol/B4: 6.45481  Sterimol/L: 12.8252 
 
 Surface and Volume Properties
  Accessible surface: 462.166  Positive charged surface: 279.669  Negative charged surface: 182.497  Volume: 248
  Hydrophobic surface: 286.012  Hydrophilic surface: 176.154
 
 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


MMs01529254
ENAMINE-ZINC03888192