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ASINEX-ZINC06680062

 MMsINC code: MMs00443970
Type: Neutral
Formula: C11H16N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)NC(C(O)=O)C)cc1C(=O)NCC
InChI:   InChI=1/C11H16N2O5S2/c1-4-12-10(14)8-5-9(7(3)19-8)20(17,18)13-6(2)11(15)16/h5-6,13H,4H2,1-3H3,(H,12,14)(H,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.39 g/mol  logS: -2.13931  SlogP: 0.55762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966553  Sterimol/B1: 2.7311  Sterimol/B2: 4.13806  Sterimol/B3: 5.21429
  Sterimol/B4: 5.6466  Sterimol/L: 15.8819 
 
 Surface and Volume Properties
  Accessible surface: 520.21  Positive charged surface: 280.337  Negative charged surface: 239.873  Volume: 265.625
  Hydrophobic surface: 265.876  Hydrophilic surface: 254.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00443971
ASINEX-ZINC06680062