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


CHEMDIV-ZINC04929733

 MMsINC code: MMs00969506
Type: Neutral
Formula: C13H17N3O2S
SMILES:   S(=O)(=O)(N(CC)c1cc(C)c(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C13H17N3O2S/c1-4-16(12-6-5-10(2)11(3)7-12)19(17,18)13-8-14-9-15-13/h5-9H,4H2,1-3H3,(H,14,15)

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)=77.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.31283  SlogP: 2.24174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127766  Sterimol/B1: 2.09369  Sterimol/B2: 2.76684  Sterimol/B3: 5.97136
  Sterimol/B4: 6.62721  Sterimol/L: 13.3654 
 
 Surface and Volume Properties
  Accessible surface: 477.842  Positive charged surface: 297.139  Negative charged surface: 180.703  Volume: 260.5
  Hydrophobic surface: 344.801  Hydrophilic surface: 133.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.