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


COMGENEX-ZINC05074069

 MMsINC code: MMs01172947
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1-c1nc(OC)nn1C(=O)c1ccc(cc1)CCCCCC
InChI:   InChI=1/C20H23N3O2S/c1-3-4-5-6-8-15-10-12-16(13-11-15)19(24)23-18(17-9-7-14-26-17)21-20(22-23)25-2/h7,9-14H,3-6,8H2,1-2H3

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)=81.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -8.04295  SlogP: 4.82647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572641  Sterimol/B1: 3.36435  Sterimol/B2: 4.77253  Sterimol/B3: 5.80181
  Sterimol/B4: 7.56184  Sterimol/L: 18.0519 
 
 Surface and Volume Properties
  Accessible surface: 682.57  Positive charged surface: 437.185  Negative charged surface: 245.385  Volume: 363.25
  Hydrophobic surface: 577.446  Hydrophilic surface: 105.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.