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ENAMINE-ZINC01218576

MMsINC code: MMs01239165

Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(=O)(=O)(N(Cc1occc1)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H16N2O5S/c1-14-4-6-15(7-5-14)19(13-17-3-2-12-25-17)26(23,24)18-10-8-16(9-11-18)20(21)22/h2-12H,13H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -5.90592  SlogP: 4.15812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105838  Sterimol/B1: 2.24442  Sterimol/B2: 3.28477  Sterimol/B3: 4.33176
  Sterimol/B4: 10.7255  Sterimol/L: 14.9256 
 
 Surface and Volume Properties
  Accessible surface: 589.678  Positive charged surface: 272.902  Negative charged surface: 316.775  Volume: 326.5
  Hydrophobic surface: 453.945  Hydrophilic surface: 135.733
 
 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.