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


PUBCHEM-ZINC00309111

 MMsINC code: MMs02652412
Type: Neutral
Formula: C16H21NO2S
SMILES:   S(=O)(=O)(N(C)C)c1ccc2c(c1CC)c(ccc2)CC
InChI:   InChI=1/C16H21NO2S/c1-5-12-8-7-9-13-10-11-15(14(6-2)16(12)13)20(18,19)17(3)4/h7-11H,5-6H2,1-4H3

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)=186.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -4.84115  SlogP: 3.21484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20413  Sterimol/B1: 2.29432  Sterimol/B2: 2.46684  Sterimol/B3: 5.46583
  Sterimol/B4: 7.80912  Sterimol/L: 12.4809 
 
 Surface and Volume Properties
  Accessible surface: 476.412  Positive charged surface: 311.368  Negative charged surface: 157.577  Volume: 280.25
  Hydrophobic surface: 396.945  Hydrophilic surface: 79.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.