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


ENAMINE-ZINC02635454

 MMsINC code: MMs01265275
Type: Neutral
Formula: C18H22BrN3O5S
SMILES:   Brc1ccccc1C1(NC(=O)N(CC(=O)N(CC)C2CCS(=O)(=O)C2)C1=O)C
InChI:   InChI=1/C18H22BrN3O5S/c1-3-21(12-8-9-28(26,27)11-12)15(23)10-22-16(24)18(2,20-17(22)25)13-6-4-5-7-14(13)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,25)/t12-,18-/m1/s1

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)=88.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.36 g/mol  logS: -4.07556  SlogP: 1.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104109  Sterimol/B1: 2.49687  Sterimol/B2: 4.13548  Sterimol/B3: 4.60206
  Sterimol/B4: 8.55822  Sterimol/L: 16.7763 
 
 Surface and Volume Properties
  Accessible surface: 627.553  Positive charged surface: 326.011  Negative charged surface: 301.541  Volume: 372.125
  Hydrophobic surface: 437.745  Hydrophilic surface: 189.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.