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


NCID-ZINC05552615

 MMsINC code: MMs02474651
Type: Neutral
Formula: C19H20N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)cc1
InChI:   InChI=1/C19H20N6O2S/c1-15-14-17(25(12-2-10-20)13-3-11-21)6-9-19(15)24-23-16-4-7-18(8-5-16)28(22,26)27/h4-9,14H,2-3,12-13H2,1H3,(H2,22,26,27)/b24-23+

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)=62.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.475 g/mol  logS: -4.11075  SlogP: 3.69159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274205  Sterimol/B1: 2.56608  Sterimol/B2: 3.07366  Sterimol/B3: 4.08872
  Sterimol/B4: 9.17679  Sterimol/L: 19.3505 
 
 Surface and Volume Properties
  Accessible surface: 684.484  Positive charged surface: 379.703  Negative charged surface: 304.781  Volume: 368.125
  Hydrophobic surface: 380.272  Hydrophilic surface: 304.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02474652
NCID-ZINC05552615