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ENAMINE-ZINC03886854

 MMsINC code: MMs01528165
Type: Neutral
Formula: C13H16N2O6S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C13H16N2O6S/c1-21-13(18)14-9-4-6-10(7-5-9)22(19,20)15-8-2-3-11(15)12(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,18)(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -2.12557  SlogP: 1.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736101  Sterimol/B1: 2.86639  Sterimol/B2: 3.6097  Sterimol/B3: 5.12815
  Sterimol/B4: 5.40511  Sterimol/L: 16.2129 
 
 Surface and Volume Properties
  Accessible surface: 526.918  Positive charged surface: 357.482  Negative charged surface: 169.436  Volume: 276.5
  Hydrophobic surface: 342.527  Hydrophilic surface: 184.391
 
 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


MMs01528166
ENAMINE-ZINC03886854