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ENAMINE-ZINC03502036

 MMsINC code: MMs01477229
Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCC=C)=O)c1ccccc1
InChI:   InChI=1/C18H16N2O5S/c1-2-10-19-17(21)12-25-18(22)13-8-9-16(15(11-13)20(23)24)26-14-6-4-3-5-7-14/h2-9,11H,1,10,12H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -6.0709  SlogP: 3.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319165  Sterimol/B1: 3.07165  Sterimol/B2: 4.35552  Sterimol/B3: 4.42331
  Sterimol/B4: 8.28649  Sterimol/L: 18.3657 
 
 Surface and Volume Properties
  Accessible surface: 646.442  Positive charged surface: 333.003  Negative charged surface: 313.439  Volume: 330.75
  Hydrophobic surface: 396.856  Hydrophilic surface: 249.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.