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IFLAB-ZINC01795134

 MMsINC code: MMs01986731
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(CC(OCCN(CC)CC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O4S/c1-3-15(4-2)9-10-20-14(17)11-21-13-8-6-5-7-12(13)16(18)19/h5-8H,3-4,9-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -4.15699  SlogP: 2.5719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746057  Sterimol/B1: 2.22372  Sterimol/B2: 4.36182  Sterimol/B3: 4.95183
  Sterimol/B4: 5.91904  Sterimol/L: 15.9329 
 
 Surface and Volume Properties
  Accessible surface: 570.567  Positive charged surface: 348.098  Negative charged surface: 222.469  Volume: 292.25
  Hydrophobic surface: 396.925  Hydrophilic surface: 173.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01986732
IFLAB-ZINC01795134