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ASINEX-ZINC03201336

 MMsINC code: MMs00288035
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H16N2O6S/c1-7(15)11(12(17)18)14-21(19,20)10-5-3-9(4-6-10)13-8(2)16/h3-7,11,14-15H,1-2H3,(H,13,16)(H,17,18)/t7-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=59.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -1.55282  SlogP: -0.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104133  Sterimol/B1: 2.62236  Sterimol/B2: 3.22485  Sterimol/B3: 4.95344
  Sterimol/B4: 6.30957  Sterimol/L: 15.4166 
 
 Surface and Volume Properties
  Accessible surface: 509.084  Positive charged surface: 281.796  Negative charged surface: 227.288  Volume: 264.125
  Hydrophobic surface: 255.978  Hydrophilic surface: 253.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00288036
ASINEX-ZINC03201336