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


COMGENEX-ZINC04911705

 MMsINC code: MMs01167441
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CCCCC)C
InChI:   InChI=1/C20H27N3O2S/c1-4-6-7-12-23(14-18(24)22-20-21-13-15(3)26-20)19(25)17-10-8-16(5-2)9-11-17/h8-11,13H,4-7,12,14H2,1-3H3,(H,21,22,24)

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)=78.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.75477  SlogP: 4.28499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532081  Sterimol/B1: 3.51045  Sterimol/B2: 3.65011  Sterimol/B3: 6.92527
  Sterimol/B4: 7.85906  Sterimol/L: 17.2734 
 
 Surface and Volume Properties
  Accessible surface: 697.846  Positive charged surface: 460.72  Negative charged surface: 237.126  Volume: 374.5
  Hydrophobic surface: 569.034  Hydrophilic surface: 128.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.