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


MAYBRIDGE-ZINC01028181

 MMsINC code: MMs02148950
Type: Neutral
Formula: C13H9F6N5S
SMILES:   S=C(Nc1cc(ccc1)C(F)(F)F)NNc1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C13H9F6N5S/c14-12(15,16)7-2-1-3-8(6-7)21-11(25)24-23-10-20-5-4-9(22-10)13(17,18)19/h1-6H,(H,20,22,23)(H2,21,24,25)

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)=110.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.304 g/mol  logS: -5.75503  SlogP: 4.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321348  Sterimol/B1: 2.40613  Sterimol/B2: 2.90187  Sterimol/B3: 4.4159
  Sterimol/B4: 6.37018  Sterimol/L: 17.0109 
 
 Surface and Volume Properties
  Accessible surface: 559.673  Positive charged surface: 210.764  Negative charged surface: 348.909  Volume: 279.25
  Hydrophobic surface: 215.185  Hydrophilic surface: 344.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.