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


PUBCHEM-ZINC06831281

 MMsINC code: MMs03871077
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(nc1)NCc1ncccc1
InChI:   InChI=1/C15H20N4O2S/c1-3-19(4-2)22(20,21)14-8-9-15(18-12-14)17-11-13-7-5-6-10-16-13/h5-10,12H,3-4,11H2,1-2H3,(H,17,18)

Download   format file 
Drug Similarity  |  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)=32.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -1.46512  SlogP: 2.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069223  Sterimol/B1: 2.53772  Sterimol/B2: 3.18238  Sterimol/B3: 4.80478
  Sterimol/B4: 6.19561  Sterimol/L: 17.8155 
 
 Surface and Volume Properties
  Accessible surface: 561.743  Positive charged surface: 364.577  Negative charged surface: 197.167  Volume: 303.125
  Hydrophobic surface: 406.989  Hydrophilic surface: 154.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.