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


PUBCHEM-ZINC06205651

 MMsINC code: MMs03613380
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)NCC)C1CC1
InChI:   InChI=1/C21H24ClN3O2S/c1-2-23-21(27)25(16-7-8-16)13-19(26)24-11-9-18-17(10-12-28-18)20(24)14-3-5-15(22)6-4-14/h3-6,10,12,16,20H,2,7-9,11,13H2,1H3,(H,23,27)/t20-/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)=80.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -4.70514  SlogP: 4.16497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13875  Sterimol/B1: 2.75075  Sterimol/B2: 5.38049  Sterimol/B3: 5.53487
  Sterimol/B4: 6.8782  Sterimol/L: 16.6139 
 
 Surface and Volume Properties
  Accessible surface: 671.182  Positive charged surface: 373.486  Negative charged surface: 297.696  Volume: 389.5
  Hydrophobic surface: 555.9  Hydrophilic surface: 115.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.