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ENAMINE-ZINC03886855

 MMsINC code: MMs01528167
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5795 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: 0.0746083  Sterimol/B1: 3.62  Sterimol/B2: 3.9096  Sterimol/B3: 4.51059
  Sterimol/B4: 4.72954  Sterimol/L: 16.6722 
 
 Surface and Volume Properties
  Accessible surface: 531.541  Positive charged surface: 347.92  Negative charged surface: 183.621  Volume: 274.625
  Hydrophobic surface: 338.37  Hydrophilic surface: 193.171
 
 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


MMs01528168
ENAMINE-ZINC03886855