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


CHEMDIV-ZINC00371672

 MMsINC code: MMs00849702
Type: Neutral
Formula: C16H16ClNOS
SMILES:   Clc1cc(NC(=O)c2c3CCCCc3sc2)c(cc1)C
InChI:   InChI=1/C16H16ClNOS/c1-10-6-7-11(17)8-14(10)18-16(19)13-9-20-15-5-3-2-4-12(13)15/h6-9H,2-5H2,1H3,(H,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)=56.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.829 g/mol  logS: -4.99219  SlogP: 4.84096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311551  Sterimol/B1: 2.76895  Sterimol/B2: 2.93637  Sterimol/B3: 3.31538
  Sterimol/B4: 7.9184  Sterimol/L: 14.8805 
 
 Surface and Volume Properties
  Accessible surface: 522.567  Positive charged surface: 277.751  Negative charged surface: 244.816  Volume: 280.625
  Hydrophobic surface: 502.319  Hydrophilic surface: 20.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.