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


ASINEX-ZINC02268654

 MMsINC code: MMs00266802
Type: Neutral
Formula: C9H10N2O2S
SMILES:   s1cccc1C1=[N+]([O-])C([N+]([O-])=C1)(C)C
InChI:   InChI=1/C9H10N2O2S/c1-9(2)10(12)6-7(11(9)13)8-4-3-5-14-8/h3-6H,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)=55.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -3.24435  SlogP: 1.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100265  Sterimol/B1: 2.37004  Sterimol/B2: 3.50651  Sterimol/B3: 4.6814
  Sterimol/B4: 4.88173  Sterimol/L: 11.6497 
 
 Surface and Volume Properties
  Accessible surface: 391.21  Positive charged surface: 170.552  Negative charged surface: 220.659  Volume: 188.125
  Hydrophobic surface: 292.527  Hydrophilic surface: 98.683
 
 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.