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PUBCHEM-ZINC06616351

 MMsINC code: MMs03821600
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccccc1C#N
InChI:   InChI=1/C13H16N2O4S/c1-9(2)7-11(13(16)17)15-20(18,19)12-6-4-3-5-10(12)8-14/h3-6,9,11,15H,7H2,1-2H3,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=23.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.12905  SlogP: 1.33588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371217  Sterimol/B1: 2.47302  Sterimol/B2: 3.61216  Sterimol/B3: 6.39729
  Sterimol/B4: 6.53339  Sterimol/L: 11.0367 
 
 Surface and Volume Properties
  Accessible surface: 465.906  Positive charged surface: 249.078  Negative charged surface: 216.828  Volume: 263.875
  Hydrophobic surface: 232.376  Hydrophilic surface: 233.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03821601
PUBCHEM-ZINC06616351