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


ENAMINE-ZINC03552442

 MMsINC code: MMs01504342
Type: Neutral
Formula: C16H15BrN2O2S
SMILES:   Brc1ccc(SCC(=O)NC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C16H15BrN2O2S/c17-13-6-8-14(9-7-13)22-11-15(20)19-16(21)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,19,20,21)

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)=40.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.278 g/mol  logS: -5.66567  SlogP: 3.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271787  Sterimol/B1: 3.12923  Sterimol/B2: 3.61715  Sterimol/B3: 3.61878
  Sterimol/B4: 5.57309  Sterimol/L: 20.3324 
 
 Surface and Volume Properties
  Accessible surface: 615.414  Positive charged surface: 291.655  Negative charged surface: 323.759  Volume: 315.75
  Hydrophobic surface: 475.072  Hydrophilic surface: 140.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.