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


IBS-ZINC05274305

 MMsINC code: MMs01936681
Type: Neutral
Formula: C22H23N5OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)c2ncccc2)C1
InChI:   InChI=1/C22H23N5OS/c1-15-21-17(13-16(14-18(21)28)19-5-4-12-29-19)25-22(24-15)27-10-8-26(9-11-27)20-6-2-3-7-23-20/h2-7,12,16H,8-11,13-14H2,1H3/t16-/m1/s1

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)=157.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.526 g/mol  logS: -4.08821  SlogP: 3.48079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333176  Sterimol/B1: 2.04413  Sterimol/B2: 2.8099  Sterimol/B3: 4.42184
  Sterimol/B4: 8.93791  Sterimol/L: 20.0747 
 
 Surface and Volume Properties
  Accessible surface: 670.536  Positive charged surface: 454.276  Negative charged surface: 216.26  Volume: 381
  Hydrophobic surface: 594.315  Hydrophilic surface: 76.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.