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ENAMINE-ZINC00142809

 MMsINC code: MMs01225408
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C12H17NO4S/c1-7-5-8(2)10(4)12(9(7)3)18(16,17)13-6-11(14)15/h5,13H,6H2,1-4H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=75.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.48748  SlogP: 1.28318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198547  Sterimol/B1: 2.06482  Sterimol/B2: 3.28376  Sterimol/B3: 4.54688
  Sterimol/B4: 7.63282  Sterimol/L: 12.5679 
 
 Surface and Volume Properties
  Accessible surface: 464.785  Positive charged surface: 260.884  Negative charged surface: 203.901  Volume: 242.125
  Hydrophobic surface: 294.603  Hydrophilic surface: 170.182
 
 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


MMs01225409
ENAMINE-ZINC00142809