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


ENAMINE-ZINC03404427

 MMsINC code: MMs01421793
Type: Neutral
Formula: C19H20BrN3O6S
SMILES:   Brc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccccc2NS(=O)(=O)C)cc1
InChI:   InChI=1/C19H20BrN3O6S/c1-12-9-13(20)7-8-15(12)22-17(24)10-21-18(25)11-29-19(26)14-5-3-4-6-16(14)23-30(2,27)28/h3-9,23H,10-11H2,1-2H3,(H,21,25)(H,22,24)

Download   format file 
Drug Similarity  |  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)=100.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.354 g/mol  logS: -5.02445  SlogP: 2.04072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145077  Sterimol/B1: 2.71581  Sterimol/B2: 3.40004  Sterimol/B3: 3.47387
  Sterimol/B4: 7.11505  Sterimol/L: 22.3324 
 
 Surface and Volume Properties
  Accessible surface: 734.53  Positive charged surface: 371.259  Negative charged surface: 363.271  Volume: 395
  Hydrophobic surface: 540.174  Hydrophilic surface: 194.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.