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


NCID-ZINC01676406

 MMsINC code: MMs02311604
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S(=O)(=O)(N)c1c(cc(cc1N)C)C
InChI:   InChI=1/C8H12N2O2S/c1-5-3-6(2)8(7(9)4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H2,10,11,12)

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)=32.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.96676  SlogP: 0.53304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912715  Sterimol/B1: 2.90389  Sterimol/B2: 3.13379  Sterimol/B3: 4.63085
  Sterimol/B4: 4.66038  Sterimol/L: 10.9012 
 
 Surface and Volume Properties
  Accessible surface: 372.453  Positive charged surface: 224.857  Negative charged surface: 147.596  Volume: 176.125
  Hydrophobic surface: 213.492  Hydrophilic surface: 158.961
 
 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.