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


CHEMBRIDGE-ZINC00462258

 MMsINC code: MMs00623371
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1cccc1C(=O)NC(C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C16H24N2O2S/c1-11(2)14(18-15(19)13-9-6-10-21-13)16(20)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,20)(H,18,19)/t14-/m1/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)=41.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.71214  SlogP: 2.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878964  Sterimol/B1: 2.12303  Sterimol/B2: 3.67388  Sterimol/B3: 5.71219
  Sterimol/B4: 6.09981  Sterimol/L: 17.1389 
 
 Surface and Volume Properties
  Accessible surface: 554.856  Positive charged surface: 347.48  Negative charged surface: 207.376  Volume: 305.25
  Hydrophobic surface: 461.315  Hydrophilic surface: 93.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.