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


COMGENEX-ZINC06695402

 MMsINC code: MMs01187011
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1ccccc1C1SCC(=O)N1C(CC(C)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H24ClN3O2S/c1-14(2)10-18(20(27)24-12-15-6-5-9-23-11-15)25-19(26)13-28-21(25)16-7-3-4-8-17(16)22/h3-9,11,14,18,21H,10,12-13H2,1-2H3,(H,24,27)/t18-,21+/m1/s1

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)=84.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -5.42251  SlogP: 4.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263043  Sterimol/B1: 2.17197  Sterimol/B2: 4.35313  Sterimol/B3: 7.85274
  Sterimol/B4: 8.16399  Sterimol/L: 15.3533 
 
 Surface and Volume Properties
  Accessible surface: 651.014  Positive charged surface: 387.166  Negative charged surface: 263.848  Volume: 388
  Hydrophobic surface: 517.699  Hydrophilic surface: 133.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.