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


CHEMBLOCK-ZINC00100205

 MMsINC code: MMs00497730
Type: Neutral
Formula: C12H15NOS
SMILES:   s1cccc1CC(=O)NC(CC)(C#C)C
InChI:   InChI=1/C12H15NOS/c1-4-12(3,5-2)13-11(14)9-10-7-6-8-15-10/h1,6-8H,5,9H2,2-3H3,(H,13,14)/t12-/m0/s1

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)=33.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -3.17399  SlogP: 2.20868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135255  Sterimol/B1: 2.35245  Sterimol/B2: 2.99556  Sterimol/B3: 3.80092
  Sterimol/B4: 6.12755  Sterimol/L: 14.1132 
 
 Surface and Volume Properties
  Accessible surface: 451.203  Positive charged surface: 242.605  Negative charged surface: 208.598  Volume: 227.25
  Hydrophobic surface: 388.253  Hydrophilic surface: 62.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.