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


CHEMBRIDGE-ZINC04170755

 MMsINC code: MMs00764446
Type: Neutral
Formula: C12H15N3O2S
SMILES:   s1c2nccc(N(C)C)c2c(N)c1C(OCC)=O
InChI:   InChI=1/C12H15N3O2S/c1-4-17-12(16)10-9(13)8-7(15(2)3)5-6-14-11(8)18-10/h5-6H,4,13H2,1-3H3

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)=97.7385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.90182  SlogP: 2.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459917  Sterimol/B1: 3.56003  Sterimol/B2: 3.5881  Sterimol/B3: 4.08666
  Sterimol/B4: 4.70229  Sterimol/L: 14.5735 
 
 Surface and Volume Properties
  Accessible surface: 475.726  Positive charged surface: 348.596  Negative charged surface: 123.784  Volume: 241.75
  Hydrophobic surface: 363.836  Hydrophilic surface: 111.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.