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


PUBCHEM-ZINC02722509

 MMsINC code: MMs02912226
Type: Neutral
Formula: C25H25ClN4S
SMILES:   Clc1cc2c([nH]c(C)c2CCN(Cc2cccnc2)C(=S)NCc2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4S/c1-18-22(23-14-21(26)9-10-24(23)29-18)11-13-30(17-20-8-5-12-27-15-20)25(31)28-16-19-6-3-2-4-7-19/h2-10,12,14-15,29H,11,13,16-17H2,1H3,(H,28,31)

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)=77.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.022 g/mol  logS: -6.39653  SlogP: 6.17689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863933  Sterimol/B1: 2.5517  Sterimol/B2: 4.45671  Sterimol/B3: 5.90364
  Sterimol/B4: 8.67671  Sterimol/L: 18.6906 
 
 Surface and Volume Properties
  Accessible surface: 717.94  Positive charged surface: 398.669  Negative charged surface: 314.276  Volume: 433.75
  Hydrophobic surface: 620.031  Hydrophilic surface: 97.909
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.