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ENAMINE-ZINC02641517

 MMsINC code: MMs01269406
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H15NO6S/c1-7-3-4-9(5-8(7)2)20(18,19)13-10(12(16)17)6-11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -2.0443  SlogP: 0.50964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13257  Sterimol/B1: 3.19645  Sterimol/B2: 3.94421  Sterimol/B3: 4.46313
  Sterimol/B4: 5.04969  Sterimol/L: 14.5171 
 
 Surface and Volume Properties
  Accessible surface: 482.727  Positive charged surface: 272.285  Negative charged surface: 210.443  Volume: 250.75
  Hydrophobic surface: 257.46  Hydrophilic surface: 225.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01269407
ENAMINE-ZINC02641517