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


PHARMEK-ZINC01108422

 MMsINC code: MMs02618519
Type: Neutral
Formula: C17H18BrN3O2S
SMILES:   Brc1ccc(nc1C)NC(=S)NC(=O)COc1ccc(cc1)CC
InChI:   InChI=1/C17H18BrN3O2S/c1-3-12-4-6-13(7-5-12)23-10-16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24)

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)=130.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.32 g/mol  logS: -6.34122  SlogP: 3.60689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106337  Sterimol/B1: 2.01261  Sterimol/B2: 3.71085  Sterimol/B3: 4.20673
  Sterimol/B4: 4.48703  Sterimol/L: 22.0435 
 
 Surface and Volume Properties
  Accessible surface: 638.256  Positive charged surface: 348.661  Negative charged surface: 289.595  Volume: 341.25
  Hydrophobic surface: 483.51  Hydrophilic surface: 154.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.