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


IFLAB-ZINC02641618

 MMsINC code: MMs01992709
Type: Neutral
Formula: C17H16ClN3O3S
SMILES:   Clc1sc(cc1)-c1oc(nn1)NC(=O)c1cc(OCCCC)ccc1
InChI:   InChI=1/C17H16ClN3O3S/c1-2-3-9-23-12-6-4-5-11(10-12)15(22)19-17-21-20-16(24-17)13-7-8-14(18)25-13/h4-8,10H,2-3,9H2,1H3,(H,19,21,22)

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)=56.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.852 g/mol  logS: -7.68632  SlogP: 4.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431323  Sterimol/B1: 2.37562  Sterimol/B2: 2.3772  Sterimol/B3: 2.68965
  Sterimol/B4: 6.04148  Sterimol/L: 24.0855 
 
 Surface and Volume Properties
  Accessible surface: 652.934  Positive charged surface: 330.831  Negative charged surface: 322.103  Volume: 329.375
  Hydrophobic surface: 502.128  Hydrophilic surface: 150.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.