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


IBS-ZINC04301848

 MMsINC code: MMs01883402
Type: Neutral
Formula: C17H14ClN5OS
SMILES:   Clc1cc(N2c3n(-c4sc5c(c4C2=O)CCN(C5)C)cnn3)ccc1
InChI:   InChI=1/C17H14ClN5OS/c1-21-6-5-12-13(8-21)25-16-14(12)15(24)23(17-20-19-9-22(16)17)11-4-2-3-10(18)7-11/h2-4,7,9H,5-6,8H2,1H3

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)=96.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.852 g/mol  logS: -5.25289  SlogP: 3.52837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590333  Sterimol/B1: 3.12235  Sterimol/B2: 3.42416  Sterimol/B3: 4.92843
  Sterimol/B4: 7.11874  Sterimol/L: 15.9395 
 
 Surface and Volume Properties
  Accessible surface: 577.122  Positive charged surface: 326.411  Negative charged surface: 250.71  Volume: 318.25
  Hydrophobic surface: 492.113  Hydrophilic surface: 85.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01883403
IBS-ZINC04301848