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


COMGENEX-ZINC04930639

 MMsINC code: MMs01171065
Type: Neutral
Formula: C17H23ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NC(CC)C
InChI:   InChI=1/C17H23ClN2O3S/c1-4-11(2)19-16(22)14-10-24-17(20(14)15(21)9-23-3)12-7-5-6-8-13(12)18/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,19,22)/t11-,14-,17+/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)=83.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.901 g/mol  logS: -4.35216  SlogP: 2.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242009  Sterimol/B1: 4.47514  Sterimol/B2: 5.00936  Sterimol/B3: 5.07481
  Sterimol/B4: 5.12421  Sterimol/L: 14.6813 
 
 Surface and Volume Properties
  Accessible surface: 594.408  Positive charged surface: 375.706  Negative charged surface: 218.702  Volume: 339.625
  Hydrophobic surface: 468.754  Hydrophilic surface: 125.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.