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ENAMINE-ZINC03886906

 MMsINC code: MMs01528206
Type: Neutral
Formula: C13H16N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H16N2O6S/c1-9-5-6-10(15(18)19)8-12(9)22(20,21)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=101.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -2.99913  SlogP: 1.53102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231533  Sterimol/B1: 2.51049  Sterimol/B2: 3.92008  Sterimol/B3: 4.66209
  Sterimol/B4: 8.16736  Sterimol/L: 12.5913 
 
 Surface and Volume Properties
  Accessible surface: 470.765  Positive charged surface: 247.839  Negative charged surface: 222.926  Volume: 264.875
  Hydrophobic surface: 281.374  Hydrophilic surface: 189.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01528207
ENAMINE-ZINC03886906