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ENAMINE-ZINC04581314

 MMsINC code: MMs01549212
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1c2CCCCc2cc1C(OC(C(=O)Nc1ccccc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C18H18N2O5S/c1-11(17(21)19-13-7-3-4-8-14(13)20(23)24)25-18(22)16-10-12-6-2-5-9-15(12)26-16/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.77596  SlogP: 3.71904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422259  Sterimol/B1: 2.21625  Sterimol/B2: 2.32084  Sterimol/B3: 5.68996
  Sterimol/B4: 6.92933  Sterimol/L: 18.6122 
 
 Surface and Volume Properties
  Accessible surface: 623.641  Positive charged surface: 341.609  Negative charged surface: 282.032  Volume: 328.5
  Hydrophobic surface: 470.18  Hydrophilic surface: 153.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.