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


NCID-ZINC05582410

 MMsINC code: MMs02478150
Type: Neutral
Formula: C22H23N5O3S
SMILES:   S=C(Nc1ccccc1)Nc1nc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(nn1)C
InChI:   InChI=1/C22H23N5O3S/c1-14-17(11-10-15-12-18(28-2)20(30-4)19(13-15)29-3)24-21(27-26-14)25-22(31)23-16-8-6-5-7-9-16/h5-13H,1-4H3,(H2,23,24,25,27,31)/b11-10-

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)=208.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -6.35828  SlogP: 4.18512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168023  Sterimol/B1: 2.2995  Sterimol/B2: 3.88401  Sterimol/B3: 6.06261
  Sterimol/B4: 11.0381  Sterimol/L: 16.3448 
 
 Surface and Volume Properties
  Accessible surface: 675.722  Positive charged surface: 450.563  Negative charged surface: 225.16  Volume: 404
  Hydrophobic surface: 568.838  Hydrophilic surface: 106.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.