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


CHEMBRIDGE-ZINC00680951

 MMsINC code: MMs00640079
Type: Neutral
Formula: C15H14BrN3O2S
SMILES:   Brc1ccc(nc1)NC(=S)NC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C15H14BrN3O2S/c1-2-21-12-6-3-10(4-7-12)14(20)19-15(22)18-13-8-5-11(16)9-17-13/h3-9H,2H2,1H3,(H2,17,18,19,20,22)

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)=120.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.266 g/mol  logS: -5.33946  SlogP: 3.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00382535  Sterimol/B1: 2.39138  Sterimol/B2: 2.4873  Sterimol/B3: 3.14547
  Sterimol/B4: 5.54717  Sterimol/L: 20.5898 
 
 Surface and Volume Properties
  Accessible surface: 584.547  Positive charged surface: 301.762  Negative charged surface: 282.785  Volume: 305.125
  Hydrophobic surface: 434.534  Hydrophilic surface: 150.013
 
 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.