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PUBCHEM-ZINC06888368

 MMsINC code: MMs03891381
Type: Neutral
Formula: C17H20N2O7S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C/c2ccc([N+](=O)[O-])cc2)CC)CC
1
InChI:   InChI=1/C17H20N2O7S/c1-2-18(15-9-10-27(24,25)12-15)16(20)11-26-17(21)8-5-13-3-6-14(7-4-13)19(22)23/h3-8,15H,2,9-12H2,1H3/b8-5-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=108.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.42 g/mol  logS: -3.91823  SlogP: 1.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654592  Sterimol/B1: 2.06015  Sterimol/B2: 2.49229  Sterimol/B3: 5.29116
  Sterimol/B4: 7.63915  Sterimol/L: 18.1387 
 
 Surface and Volume Properties
  Accessible surface: 628.896  Positive charged surface: 323.724  Negative charged surface: 305.172  Volume: 339.25
  Hydrophobic surface: 410.749  Hydrophilic surface: 218.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.