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


NCID-ZINC05081720

 MMsINC code: MMs02437799
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S(=O)(=O)(N\N=C(\CC)/C)c1ccccc1
InChI:   InChI=1/C10H14N2O2S/c1-3-9(2)11-12-15(13,14)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3/b11-9-

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)=62.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.26003  SlogP: 1.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130699  Sterimol/B1: 3.38677  Sterimol/B2: 3.6639  Sterimol/B3: 4.59351
  Sterimol/B4: 5.18482  Sterimol/L: 12.4907 
 
 Surface and Volume Properties
  Accessible surface: 449.361  Positive charged surface: 246.352  Negative charged surface: 203.009  Volume: 210.375
  Hydrophobic surface: 346.308  Hydrophilic surface: 103.053
 
 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.