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


CHEMSTAR-ZINC04122781

 MMsINC code: MMs01107414
Type: Neutral
Formula: C24H29ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1NC(=S)NC(=O)CCCCC
InChI:   InChI=1/C24H29ClN4O2S/c1-2-3-4-9-22(30)27-24(32)26-20-7-5-6-8-21(20)28-14-16-29(17-15-28)23(31)18-10-12-19(25)13-11-18/h5-8,10-13H,2-4,9,14-17H2,1H3,(H2,26,27,30,32)

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)=219.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.041 g/mol  logS: -7.45027  SlogP: 4.6957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599025  Sterimol/B1: 4.4022  Sterimol/B2: 4.72048  Sterimol/B3: 4.8707
  Sterimol/B4: 9.93912  Sterimol/L: 21.1218 
 
 Surface and Volume Properties
  Accessible surface: 788.861  Positive charged surface: 488.74  Negative charged surface: 300.121  Volume: 445.75
  Hydrophobic surface: 620.604  Hydrophilic surface: 168.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.