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


IBS-ZINC05179386

 MMsINC code: MMs01927771
Type: Tautomer
Formula: C22H25N5O2S
SMILES:   S\1C=2N(N/C/1=C/C(=O)N1CCCCC1)C(=N)\C(=C/c1ccc(cc1)C(C)C)\C(
=O)N=2
InChI:   InChI=1/C22H25N5O2S/c1-14(2)16-8-6-15(7-9-16)12-17-20(23)27-22(24-21(17)29)30-18(25-27)13-19(28)26-10-4-3-5-11-26/h6-9,12-14,23,25H,3-5,10-11H2,1-2H3/b17-12+,18-13-,23-20-

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)=114.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -6.4101  SlogP: 3.47417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275846  Sterimol/B1: 2.21711  Sterimol/B2: 2.46877  Sterimol/B3: 4.7214
  Sterimol/B4: 9.88768  Sterimol/L: 19.6651 
 
 Surface and Volume Properties
  Accessible surface: 695.349  Positive charged surface: 452.027  Negative charged surface: 243.323  Volume: 396
  Hydrophobic surface: 455.571  Hydrophilic surface: 239.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01927770
IBS-ZINC05179386