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


PUBCHEM-ZINC04515327

 MMsINC code: MMs03127250
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C1CC1)C1CC1
InChI:   InChI=1/C22H23ClN2O2S/c23-16-5-3-14(4-6-16)21-18-10-12-28-19(18)9-11-24(21)20(26)13-25(17-7-8-17)22(27)15-1-2-15/h3-6,10,12,15,17,21H,1-2,7-9,11,13H2/t21-/m0/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)=116.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -4.84557  SlogP: 4.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114999  Sterimol/B1: 3.24583  Sterimol/B2: 4.49327  Sterimol/B3: 5.24619
  Sterimol/B4: 7.39007  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 659.609  Positive charged surface: 334.365  Negative charged surface: 325.244  Volume: 389
  Hydrophobic surface: 542.994  Hydrophilic surface: 116.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.