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


NANOSIN-ZINC01507187

 MMsINC code: MMs02195357
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1ccccc1N
InChI:   InChI=1/C14H16N2O2S/c1-10-7-8-11(2)13(9-10)16-19(17,18)14-6-4-3-5-12(14)15/h3-9,16H,15H2,1-2H3

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)=64.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.40199  SlogP: 2.68644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149323  Sterimol/B1: 2.15867  Sterimol/B2: 3.24139  Sterimol/B3: 4.61369
  Sterimol/B4: 8.02091  Sterimol/L: 12.1937 
 
 Surface and Volume Properties
  Accessible surface: 471.668  Positive charged surface: 259.737  Negative charged surface: 211.932  Volume: 255.75
  Hydrophobic surface: 361.051  Hydrophilic surface: 110.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.