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


CHEMBLOCK-ZINC00720572

MMsINC code: MMs00508984

Type: Neutral
Formula: C15H11ClF2N4O2S
SMILES:   ClC(F)(F)Oc1ccc(NC(=O)CSc2[nH]c3cccnc3n2)cc1
InChI:   InChI=1/C15H11ClF2N4O2S/c16-15(17,18)24-10-5-3-9(4-6-10)20-12(23)8-25-14-21-11-2-1-7-19-13(11)22-14/h1-7H,8H2,(H,20,23)(H,19,21,22)

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)=75.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.794 g/mol  logS: -7.03399  SlogP: 4.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101611  Sterimol/B1: 2.8415  Sterimol/B2: 3.09822  Sterimol/B3: 3.54707
  Sterimol/B4: 4.29922  Sterimol/L: 21.8771 
 
 Surface and Volume Properties
  Accessible surface: 604.598  Positive charged surface: 282.427  Negative charged surface: 322.171  Volume: 303.875
  Hydrophobic surface: 310.344  Hydrophilic surface: 294.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.