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ENAMINE-ZINC05635892

 MMsINC code: MMs01629595
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C18H19N3O5S/c22-18(14-7-9-16(10-8-14)21(23)24)19-15-5-4-6-17(13-15)27(25,26)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -4.81281  SlogP: 3.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560608  Sterimol/B1: 2.48738  Sterimol/B2: 3.63165  Sterimol/B3: 4.30673
  Sterimol/B4: 8.17923  Sterimol/L: 18.8808 
 
 Surface and Volume Properties
  Accessible surface: 620.67  Positive charged surface: 326.89  Negative charged surface: 293.78  Volume: 337.75
  Hydrophobic surface: 451.176  Hydrophilic surface: 169.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.