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


NCID-ZINC01576656

 MMsINC code: MMs02235195
Type: Neutral
Formula: C14H14BrF3N4O2S2
SMILES:   BrCCCNC(=O)c1nc(sc1)-c1nc(sc1)CCNC(=O)C(F)(F)F
InChI:   InChI=1/C14H14BrF3N4O2S2/c15-3-1-4-19-11(23)8-6-26-12(22-8)9-7-25-10(21-9)2-5-20-13(24)14(16,17)18/h6-7H,1-5H2,(H,19,23)(H,20,24)

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)=75.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.322 g/mol  logS: -4.49536  SlogP: 3.42227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248543  Sterimol/B1: 2.59138  Sterimol/B2: 4.10716  Sterimol/B3: 4.61763
  Sterimol/B4: 6.73819  Sterimol/L: 21.3194 
 
 Surface and Volume Properties
  Accessible surface: 680.947  Positive charged surface: 283.832  Negative charged surface: 397.115  Volume: 345.375
  Hydrophobic surface: 348.823  Hydrophilic surface: 332.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.