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


NCID-ZINC05081737

 MMsINC code: MMs02437810
Type: Neutral
Formula: C11H16N2O2S
SMILES:   S(=O)(=O)(N\N=C(/C(C)C)\C)c1ccccc1
InChI:   InChI=1/C11H16N2O2S/c1-9(2)10(3)12-13-16(14,15)11-7-5-4-6-8-11/h4-9,13H,1-3H3/b12-10+

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)=68.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.4618  SlogP: 1.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121555  Sterimol/B1: 2.39963  Sterimol/B2: 3.30497  Sterimol/B3: 4.4821
  Sterimol/B4: 6.6559  Sterimol/L: 12.3971 
 
 Surface and Volume Properties
  Accessible surface: 460.102  Positive charged surface: 257.232  Negative charged surface: 202.87  Volume: 227.5
  Hydrophobic surface: 338.859  Hydrophilic surface: 121.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.