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


ENAMINE-ZINC03337180

 MMsINC code: MMs01380625
Type: Neutral
Formula: C17H21BrN3O3S2+
SMILES:   Brc1sc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C17H20BrN3O3S2/c18-15-6-7-17(25-15)26(23,24)21-10-8-20(9-11-21)13-16(22)19-12-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,19,22)/p+1

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)=58.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.409 g/mol  logS: -4.62791  SlogP: 0.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448685  Sterimol/B1: 3.45377  Sterimol/B2: 4.18344  Sterimol/B3: 4.8714
  Sterimol/B4: 6.35039  Sterimol/L: 18.9096 
 
 Surface and Volume Properties
  Accessible surface: 687.855  Positive charged surface: 365.055  Negative charged surface: 322.8  Volume: 373.5
  Hydrophobic surface: 562.358  Hydrophilic surface: 125.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01380626
ENAMINE-ZINC03337180