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


ENAMINE-ZINC03419272

 MMsINC code: MMs01430902
Type: Neutral
Formula: C20H23BrN2OS
SMILES:   Brc1cc(ccc1)C(=S)NCC(N1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H23BrN2OS/c1-24-18-9-7-15(8-10-18)19(23-11-2-3-12-23)14-22-20(25)16-5-4-6-17(21)13-16/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,22,25)/t19-/m1/s1

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)=97.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.387 g/mol  logS: -6.12491  SlogP: 4.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917326  Sterimol/B1: 2.56782  Sterimol/B2: 3.90138  Sterimol/B3: 4.45254
  Sterimol/B4: 11.0332  Sterimol/L: 15.4863 
 
 Surface and Volume Properties
  Accessible surface: 652.18  Positive charged surface: 379.695  Negative charged surface: 272.485  Volume: 373.375
  Hydrophobic surface: 576.711  Hydrophilic surface: 75.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01430903
ENAMINE-ZINC03419272