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


KEYORGANICS-ZINC01392407

 MMsINC code: MMs02100660
Type: Neutral
Formula: C16H13NOS
SMILES:   S(Cc1onc(c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H13NOS/c1-3-7-13(8-4-1)16-11-14(18-17-16)12-19-15-9-5-2-6-10-15/h1-11H,12H2

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)=66.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -5.36863  SlogP: 4.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427369  Sterimol/B1: 3.33114  Sterimol/B2: 3.69771  Sterimol/B3: 3.90189
  Sterimol/B4: 4.65773  Sterimol/L: 17.7466 
 
 Surface and Volume Properties
  Accessible surface: 516.337  Positive charged surface: 247.617  Negative charged surface: 268.72  Volume: 258.875
  Hydrophobic surface: 449.497  Hydrophilic surface: 66.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.