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IFLAB-ZINC02457706

 MMsINC code: MMs01990788
Type: Neutral
Formula: C13H16N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H16N2O6S/c1-21-10-2-4-11(5-3-10)22(19,20)15-8-6-14(7-9-15)12(16)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=109.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -1.56008  SlogP: -0.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896749  Sterimol/B1: 2.72365  Sterimol/B2: 2.83015  Sterimol/B3: 5.20195
  Sterimol/B4: 6.09852  Sterimol/L: 16.0554 
 
 Surface and Volume Properties
  Accessible surface: 523.257  Positive charged surface: 336.591  Negative charged surface: 186.666  Volume: 273.875
  Hydrophobic surface: 330.43  Hydrophilic surface: 192.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01990789
IFLAB-ZINC02457706