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


COMGENEX-ZINC04382024

 MMsINC code: MMs01135685
Type: Tautomer
Formula: C21H29N3S
SMILES:   s1ccc(C)c1-c1nc2n(C=CC(=C2)C)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H29N3S/c1-14-8-10-24-16(12-14)22-17(18-15(2)9-11-25-18)19(24)23-21(6,7)13-20(3,4)5/h8-12,23H,13H2,1-7H3

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)=385.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.55 g/mol  logS: -5.9611  SlogP: 6.43432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101464  Sterimol/B1: 2.47603  Sterimol/B2: 3.23969  Sterimol/B3: 4.48089
  Sterimol/B4: 11.2442  Sterimol/L: 13.6049 
 
 Surface and Volume Properties
  Accessible surface: 587.534  Positive charged surface: 368.513  Negative charged surface: 219.021  Volume: 357.375
  Hydrophobic surface: 507.585  Hydrophilic surface: 79.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01135684
COMGENEX-ZINC04382024