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PUBCHEM-ZINC05779101

 MMsINC code: MMs03383233
Type: Neutral
Formula: C16H18N2O7S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccccc2[N+](=O)[O-])C)CC1
InChI:   InChI=1/C16H18N2O7S/c1-17(13-8-9-26(23,24)11-13)15(19)10-25-16(20)7-6-12-4-2-3-5-14(12)18(21)22/h2-7,13H,8-11H2,1H3/b7-6+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.393 g/mol  logS: -3.59102  SlogP: 0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243785  Sterimol/B1: 2.65601  Sterimol/B2: 3.1605  Sterimol/B3: 4.01577
  Sterimol/B4: 6.61365  Sterimol/L: 19.8361 
 
 Surface and Volume Properties
  Accessible surface: 622.007  Positive charged surface: 308.77  Negative charged surface: 313.237  Volume: 322.375
  Hydrophobic surface: 393.814  Hydrophilic surface: 228.193
 
 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.