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


KEYORGANICS-ZINC04024709

 MMsINC code: MMs02116943
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   Clc1ccccc1CSC=1NC(=O)C=C(N=1)C(C)(C)C
InChI:   InChI=1/C15H17ClN2OS/c1-15(2,3)12-8-13(19)18-14(17-12)20-9-10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3,(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)=22.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -5.1281  SlogP: 4.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998878  Sterimol/B1: 3.38589  Sterimol/B2: 3.64387  Sterimol/B3: 4.72597
  Sterimol/B4: 6.36597  Sterimol/L: 15.0129 
 
 Surface and Volume Properties
  Accessible surface: 530.641  Positive charged surface: 270.139  Negative charged surface: 260.501  Volume: 285.375
  Hydrophobic surface: 358.14  Hydrophilic surface: 172.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.