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


ENAMINE-ZINC02676884

 MMsINC code: MMs01285236
Type: Neutral
Formula: C20H19BrN2OS
SMILES:   Brc1ccc(cc1)C=1N(CC=C)/C(/SC=1)=N\c1ccc(OCC)cc1
InChI:   InChI=1/C20H19BrN2OS/c1-3-13-23-19(15-5-7-16(21)8-6-15)14-25-20(23)22-17-9-11-18(12-10-17)24-4-2/h3,5-12,14H,1,4,13H2,2H3/b22-20+

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)=117.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.355 g/mol  logS: -6.24695  SlogP: 6.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126864  Sterimol/B1: 3.41542  Sterimol/B2: 4.41334  Sterimol/B3: 4.99859
  Sterimol/B4: 7.82194  Sterimol/L: 15.9201 
 
 Surface and Volume Properties
  Accessible surface: 626.212  Positive charged surface: 312.541  Negative charged surface: 313.672  Volume: 358.375
  Hydrophobic surface: 499.356  Hydrophilic surface: 126.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.