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


OTAVA-ZINC01789169

 MMsINC code: MMs02563466
Type: Neutral
Formula: C26H24ClN3OS
SMILES:   Clc1ccccc1-c1c2c(sc(C(=O)NC3CCCCC3)c2N)nc(c1)-c1ccccc1
InChI:   InChI=1/C26H24ClN3OS/c27-20-14-8-7-13-18(20)19-15-21(16-9-3-1-4-10-16)30-26-22(19)23(28)24(32-26)25(31)29-17-11-5-2-6-12-17/h1,3-4,7-10,13-15,17H,2,5-6,11-12,28H2,(H,29,31)

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)=109.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.017 g/mol  logS: -9.43859  SlogP: 6.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365451  Sterimol/B1: 3.1709  Sterimol/B2: 3.49798  Sterimol/B3: 4.70191
  Sterimol/B4: 11.3474  Sterimol/L: 19.7564 
 
 Surface and Volume Properties
  Accessible surface: 727.097  Positive charged surface: 404.842  Negative charged surface: 312.566  Volume: 428
  Hydrophobic surface: 655.16  Hydrophilic surface: 71.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.