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ENAMINE-ZINC03530690

 MMsINC code: MMs01493551
Type: Neutral
Formula: C13H14N2O7S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])CC1
InChI:   InChI=1/C13H14N2O7S/c16-12(14-9-5-6-23(20,21)8-9)7-22-13(17)10-3-1-2-4-11(10)15(18)19/h1-4,9H,5-8H2,(H,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.328 g/mol  logS: -3.19119  SlogP: 0.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557964  Sterimol/B1: 2.5467  Sterimol/B2: 3.63419  Sterimol/B3: 4.16061
  Sterimol/B4: 6.76008  Sterimol/L: 16.9154 
 
 Surface and Volume Properties
  Accessible surface: 550.701  Positive charged surface: 276.688  Negative charged surface: 274.014  Volume: 275.625
  Hydrophobic surface: 332.221  Hydrophilic surface: 218.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.