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ENAMINE-ZINC04305385

 MMsINC code: MMs01538199
Type: Neutral
Formula: C11H13ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13ClN2O6S/c1-6(2)10(11(15)16)13-21(19,20)7-3-4-8(12)9(5-7)14(17)18/h3-6,10,13H,1-2H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.752 g/mol  logS: -3.47397  SlogP: 1.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149835  Sterimol/B1: 2.79631  Sterimol/B2: 3.33699  Sterimol/B3: 4.22367
  Sterimol/B4: 6.7181  Sterimol/L: 13.7543 
 
 Surface and Volume Properties
  Accessible surface: 483.477  Positive charged surface: 211.105  Negative charged surface: 272.373  Volume: 260.75
  Hydrophobic surface: 246.913  Hydrophilic surface: 236.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01538200
ENAMINE-ZINC04305385