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


OTAVA-ZINC05413615

 MMsINC code: MMs02596829
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(NCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-3-26-20(25)18-15-9-4-12(2)10-16(15)27-19(18)23-17(24)11-22-14-7-5-13(21)6-8-14/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,23,24)/t12-/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)=94.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -6.19004  SlogP: 4.75354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234836  Sterimol/B1: 2.09925  Sterimol/B2: 2.52831  Sterimol/B3: 4.70781
  Sterimol/B4: 10.5145  Sterimol/L: 20.6843 
 
 Surface and Volume Properties
  Accessible surface: 696.709  Positive charged surface: 418.183  Negative charged surface: 278.525  Volume: 374.125
  Hydrophobic surface: 566.505  Hydrophilic surface: 130.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.