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PUBCHEM-ZINC03026362

 MMsINC code: MMs02982184
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N2O6S/c1-4-22-14(17)13(9-10(2)3)15-23(20,21)12-7-5-11(6-8-12)16(18)19/h5-8,10,13,15H,4,9H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=49.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -4.30789  SlogP: 1.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210866  Sterimol/B1: 3.19011  Sterimol/B2: 3.4203  Sterimol/B3: 6.56052
  Sterimol/B4: 6.75303  Sterimol/L: 15.8071 
 
 Surface and Volume Properties
  Accessible surface: 558.716  Positive charged surface: 303.473  Negative charged surface: 255.242  Volume: 300
  Hydrophobic surface: 320.444  Hydrophilic surface: 238.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.