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


CHEMSTAR-ZINC02213968

 MMsINC code: MMs01080548
Type: Neutral
Formula: C17H18BrN3O2S
SMILES:   Brc1ccc(nc1)NC(=S)NC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C17H18BrN3O2S/c1-2-3-10-23-14-7-4-12(5-8-14)16(22)21-17(24)20-15-9-6-13(18)11-19-15/h4-9,11H,2-3,10H2,1H3,(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)=120.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.32 g/mol  logS: -6.05645  SlogP: 4.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00500025  Sterimol/B1: 2.39329  Sterimol/B2: 2.45586  Sterimol/B3: 3.08796
  Sterimol/B4: 6.23867  Sterimol/L: 22.7839 
 
 Surface and Volume Properties
  Accessible surface: 650.503  Positive charged surface: 357.938  Negative charged surface: 292.565  Volume: 341.375
  Hydrophobic surface: 500.132  Hydrophilic surface: 150.371
 
 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.