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


NCID-ZINC00006732

 MMsINC code: MMs02212909
Type: Neutral
Formula: C17H18ClNO2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1OCC=C(C)C
InChI:   InChI=1/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

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)=135.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.855 g/mol  logS: -6.44357  SlogP: 5.37402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548911  Sterimol/B1: 2.45612  Sterimol/B2: 4.88157  Sterimol/B3: 4.9809
  Sterimol/B4: 6.6181  Sterimol/L: 16.7698 
 
 Surface and Volume Properties
  Accessible surface: 601.804  Positive charged surface: 298.829  Negative charged surface: 302.974  Volume: 313.25
  Hydrophobic surface: 513.378  Hydrophilic surface: 88.426
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.