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


PUBCHEM-ZINC02859224

 MMsINC code: MMs02943191
Type: Neutral
Formula: C21H22ClN5O2S2
SMILES:   Clc1cccc(NC(=O)CSc2nnc(n2CC=C)CCNC(=O)c2sccc2)c1C
InChI:   InChI=1/C21H22ClN5O2S2/c1-3-11-27-18(9-10-23-20(29)17-8-5-12-30-17)25-26-21(27)31-13-19(28)24-16-7-4-6-15(22)14(16)2/h3-8,12H,1,9-11,13H2,2H3,(H,23,29)(H,24,28)

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)=75.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.025 g/mol  logS: -6.50194  SlogP: 4.45709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02299  Sterimol/B1: 2.22704  Sterimol/B2: 3.28249  Sterimol/B3: 3.8165
  Sterimol/B4: 9.07359  Sterimol/L: 24.5209 
 
 Surface and Volume Properties
  Accessible surface: 779.975  Positive charged surface: 387.889  Negative charged surface: 392.086  Volume: 423
  Hydrophobic surface: 576.561  Hydrophilic surface: 203.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.