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ENAMINE-ZINC03394250

 MMsINC code: MMs01415706
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H19NO4S/c1-9(12(15)16)14-19(17,18)11-7-5-10(6-8-11)13(2,3)4/h5-9,14H,1-4H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=39.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -3.56549  SlogP: 1.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112397  Sterimol/B1: 2.53882  Sterimol/B2: 2.94139  Sterimol/B3: 4.65621
  Sterimol/B4: 6.28043  Sterimol/L: 14.4116 
 
 Surface and Volume Properties
  Accessible surface: 486.278  Positive charged surface: 278.413  Negative charged surface: 207.866  Volume: 260.25
  Hydrophobic surface: 249.708  Hydrophilic surface: 236.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01415707
ENAMINE-ZINC03394250