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ENAMINE-ZINC03310466

 MMsINC code: MMs01363551
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H16N2O6S/c1-20-8-2-4-9(5-3-8)21(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=24.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -1.63133  SlogP: -0.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801156  Sterimol/B1: 3.00098  Sterimol/B2: 3.17227  Sterimol/B3: 4.17692
  Sterimol/B4: 6.21538  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 519.532  Positive charged surface: 330.488  Negative charged surface: 189.044  Volume: 266.5
  Hydrophobic surface: 257.432  Hydrophilic surface: 262.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01363552
ENAMINE-ZINC03310466