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ENAMINE-ZINC02655715

 MMsINC code: MMs01278731
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C12H17NO4S/c1-9-5-6-10(2)11(8-9)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=10.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -1.93678  SlogP: 1.44654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130236  Sterimol/B1: 2.17081  Sterimol/B2: 3.83076  Sterimol/B3: 4.52421
  Sterimol/B4: 7.17331  Sterimol/L: 14.5815 
 
 Surface and Volume Properties
  Accessible surface: 492.212  Positive charged surface: 286.059  Negative charged surface: 206.153  Volume: 247
  Hydrophobic surface: 321.126  Hydrophilic surface: 171.086
 
 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


MMs01278732
ENAMINE-ZINC02655715