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


ENAMINE-ZINC02656065

 MMsINC code: MMs01278991
Type: Neutral
Formula: C17H18BrNOS
SMILES:   Brc1cc(C)c(SCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C17H18BrNOS/c1-12-10-15(18)8-9-16(12)21-11-17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m1/s1

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)=65.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.307 g/mol  logS: -5.92482  SlogP: 4.82252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421032  Sterimol/B1: 2.07645  Sterimol/B2: 2.88253  Sterimol/B3: 4.4253
  Sterimol/B4: 7.03119  Sterimol/L: 17.8632 
 
 Surface and Volume Properties
  Accessible surface: 595.402  Positive charged surface: 287.902  Negative charged surface: 307.5  Volume: 317
  Hydrophobic surface: 517.149  Hydrophilic surface: 78.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.