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


MAYBRIDGE-ZINC04693255

 MMsINC code: MMs02175058
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S(=O)(=O)(N\N=C(\CC)/c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C14H16N2O3S/c1-3-13(14-5-4-10-19-14)15-16-20(17,18)12-8-6-11(2)7-9-12/h4-10,16H,3H2,1-2H3/b15-13+

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)=77.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -4.24606  SlogP: 2.68062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154144  Sterimol/B1: 2.07886  Sterimol/B2: 3.18255  Sterimol/B3: 6.63152
  Sterimol/B4: 7.44179  Sterimol/L: 14.0996 
 
 Surface and Volume Properties
  Accessible surface: 525.26  Positive charged surface: 267.686  Negative charged surface: 257.574  Volume: 269.125
  Hydrophobic surface: 415.453  Hydrophilic surface: 109.807
 
 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.