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


PUBCHEM-ZINC05218885

 MMsINC code: MMs03224837
Type: Ionized
Formula: C19H21N4O2S2+
SMILES:   s1c2c(ncnc2Sc2ccccc2NC(=O)C[NH+]2CCOCC2)c(c1)C
InChI:   InChI=1/C19H20N4O2S2/c1-13-11-26-18-17(13)20-12-21-19(18)27-15-5-3-2-4-14(15)22-16(24)10-23-6-8-25-9-7-23/h2-5,11-12H,6-10H2,1H3,(H,22,24)/p+1

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)=83.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -5.44103  SlogP: 2.00452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749462  Sterimol/B1: 2.4127  Sterimol/B2: 2.54945  Sterimol/B3: 5.03823
  Sterimol/B4: 11.467  Sterimol/L: 15.0628 
 
 Surface and Volume Properties
  Accessible surface: 640.482  Positive charged surface: 426.894  Negative charged surface: 213.588  Volume: 369.875
  Hydrophobic surface: 488.46  Hydrophilic surface: 152.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03224836
PUBCHEM-ZINC05218885