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ENAMINE-ZINC00611911

 MMsINC code: MMs01233884
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C11H15NO4S/c1-7-4-5-10(6-8(7)2)17(15,16)12-9(3)11(13)14/h4-6,9,12H,1-3H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.49375  SlogP: 1.05484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188129  Sterimol/B1: 3.53265  Sterimol/B2: 3.97554  Sterimol/B3: 4.94995
  Sterimol/B4: 5.03028  Sterimol/L: 12.5666 
 
 Surface and Volume Properties
  Accessible surface: 461.308  Positive charged surface: 248.967  Negative charged surface: 212.341  Volume: 229.875
  Hydrophobic surface: 276.669  Hydrophilic surface: 184.639
 
 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


MMs01233885
ENAMINE-ZINC00611911