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


KEYORGANICS-ZINC04002887

 MMsINC code: MMs02115571
Type: Neutral
Formula: C15H15ClN2O3S
SMILES:   Clc1cc(ccc1)C(OCCC=1C(=O)NC(SC)=NC=1C)=O
InChI:   InChI=1/C15H15ClN2O3S/c1-9-12(13(19)18-15(17-9)22-2)6-7-21-14(20)10-4-3-5-11(16)8-10/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)

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)=22.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.815 g/mol  logS: -4.82247  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635478  Sterimol/B1: 2.15596  Sterimol/B2: 3.61169  Sterimol/B3: 4.61619
  Sterimol/B4: 6.16155  Sterimol/L: 18.5589 
 
 Surface and Volume Properties
  Accessible surface: 580.874  Positive charged surface: 290.429  Negative charged surface: 290.444  Volume: 297.875
  Hydrophobic surface: 423.19  Hydrophilic surface: 157.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.