logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03312843

 MMsINC code: MMs01364996
Type: Neutral
Formula: C19H22N4O7S
SMILES:   S(=O)(=O)(NC(=O)NCCCC)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(OC)cc2
)cc1
InChI:   InChI=1/C19H22N4O7S/c1-3-4-11-20-19(25)22-31(28,29)15-8-6-14(7-9-15)21-18(24)13-5-10-17(30-2)16(12-13)23(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H2,20,22,25)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=39.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.472 g/mol  logS: -5.50608  SlogP: 2.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321347  Sterimol/B1: 2.49901  Sterimol/B2: 2.52373  Sterimol/B3: 4.68383
  Sterimol/B4: 10.3891  Sterimol/L: 21.3406 
 
 Surface and Volume Properties
  Accessible surface: 725.104  Positive charged surface: 428.74  Negative charged surface: 296.364  Volume: 384.75
  Hydrophobic surface: 461.076  Hydrophilic surface: 264.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.