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


COMGENEX-ZINC06708165

 MMsINC code: MMs01189920
Type: Neutral
Formula: C25H21N3OS
SMILES:   s1c2c(cc1C(=O)N(Cc1n(c3c(c1)cccc3)C)Cc1ncccc1)cccc2
InChI:   InChI=1/C25H21N3OS/c1-27-21(14-18-8-2-4-11-22(18)27)17-28(16-20-10-6-7-13-26-20)25(29)24-15-19-9-3-5-12-23(19)30-24/h2-15H,16-17H2,1H3

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)=170.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.529 g/mol  logS: -5.84578  SlogP: 6.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851506  Sterimol/B1: 2.51231  Sterimol/B2: 5.05209  Sterimol/B3: 6.09018
  Sterimol/B4: 7.24501  Sterimol/L: 17.0527 
 
 Surface and Volume Properties
  Accessible surface: 662.823  Positive charged surface: 388.056  Negative charged surface: 263.059  Volume: 395.125
  Hydrophobic surface: 617.257  Hydrophilic surface: 45.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.