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


CHEMDIV-ZINC00941415

 MMsINC code: MMs00859540
Type: Neutral
Formula: C18H16ClFN4O2S
SMILES:   Clc1cc(NC(=O)CN2N=Nc3sc4CC(CCc4c3C2=O)C)ccc1F
InChI:   InChI=1/C18H16ClFN4O2S/c1-9-2-4-11-14(6-9)27-17-16(11)18(26)24(23-22-17)8-15(25)21-10-3-5-13(20)12(19)7-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,21,25)/t9-/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)=83.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -6.34946  SlogP: 4.75854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704018  Sterimol/B1: 3.15019  Sterimol/B2: 3.584  Sterimol/B3: 4.36634
  Sterimol/B4: 6.64666  Sterimol/L: 18.69 
 
 Surface and Volume Properties
  Accessible surface: 625.353  Positive charged surface: 320.273  Negative charged surface: 305.08  Volume: 340.25
  Hydrophobic surface: 532.629  Hydrophilic surface: 92.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.