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


PUBCHEM-ZINC06908436

 MMsINC code: MMs03898714
Type: Neutral
Formula: C18H17FN4O2S2
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N(C(C(=O)NCCc2[nH]cnc2)C)C1=S
InChI:   InChI=1/C18H17FN4O2S2/c1-11(16(24)21-7-6-14-9-20-10-22-14)23-17(25)15(27-18(23)26)8-12-2-4-13(19)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,20,22)(H,21,24)/b15-8+/t11-/m0/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)=93.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.61922  SlogP: 2.49737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746113  Sterimol/B1: 2.39782  Sterimol/B2: 3.58311  Sterimol/B3: 5.8691
  Sterimol/B4: 6.74905  Sterimol/L: 18.7023 
 
 Surface and Volume Properties
  Accessible surface: 644.624  Positive charged surface: 372.056  Negative charged surface: 272.569  Volume: 349.875
  Hydrophobic surface: 434.552  Hydrophilic surface: 210.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03898715
PUBCHEM-ZINC06908436