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ENAMINE-ZINC03496526

 MMsINC code: MMs01474048
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O
InChI:   InChI=1/C19H20N2O5S/c22-17(13-26-19(23)16-6-7-18(27-16)21(24)25)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2

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Potential Energy
Epot(MMFF94)=80.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -5.51288  SlogP: 3.29437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278127  Sterimol/B1: 2.76671  Sterimol/B2: 3.18548  Sterimol/B3: 3.74703
  Sterimol/B4: 6.94111  Sterimol/L: 21.223 
 
 Surface and Volume Properties
  Accessible surface: 654.875  Positive charged surface: 341.953  Negative charged surface: 312.922  Volume: 347.875
  Hydrophobic surface: 492.566  Hydrophilic surface: 162.309
 
 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: no related molecules available.