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ENAMINE-ZINC05829284

MMsINC code: MMs01641838

Type: Neutral
Formula: C18H20N4O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(N2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C18H20N4O5S/c19-18(23)13-8-10-21(11-9-13)16-7-6-15(12-17(16)22(24)25)28(26,27)20-14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2,(H2,19,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -4.35178  SlogP: 2.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10378  Sterimol/B1: 2.5654  Sterimol/B2: 3.77699  Sterimol/B3: 4.30525
  Sterimol/B4: 8.35151  Sterimol/L: 15.9349 
 
 Surface and Volume Properties
  Accessible surface: 618.547  Positive charged surface: 350.27  Negative charged surface: 268.277  Volume: 348.125
  Hydrophobic surface: 360.254  Hydrophilic surface: 258.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.