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


CHEMBRIDGE-ZINC02851697

 MMsINC code: MMs00726991
Type: Neutral
Formula: C20H16BrN5O2S
SMILES:   Brc1cc(-c2nnc(SCC(=O)Nc3ccc(cc3)C#N)n2CC=C)c(O)cc1
InChI:   InChI=1/C20H16BrN5O2S/c1-2-9-26-19(16-10-14(21)5-8-17(16)27)24-25-20(26)29-12-18(28)23-15-6-3-13(11-22)4-7-15/h2-8,10,27H,1,9,12H2,(H,23,28)

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)=95.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.351 g/mol  logS: -7.75822  SlogP: 4.46808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388864  Sterimol/B1: 2.097  Sterimol/B2: 2.51389  Sterimol/B3: 6.37228
  Sterimol/B4: 7.20337  Sterimol/L: 22.3186 
 
 Surface and Volume Properties
  Accessible surface: 707.642  Positive charged surface: 334.14  Negative charged surface: 373.502  Volume: 393.625
  Hydrophobic surface: 427.522  Hydrophilic surface: 280.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.