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


CHEMDIV-ZINC05036533

 MMsINC code: MMs00982234
Type: Neutral
Formula: C18H19ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H19ClN2O3S/c1-21-12-10-17(19)25-16(12)9-13(21)18(22)20-7-6-11-4-5-14(23-2)15(8-11)24-3/h4-5,8-10H,6-7H2,1-3H3,(H,20,22)

Download   format file 
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)=67.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.88 g/mol  logS: -4.46607  SlogP: 4.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627651  Sterimol/B1: 1.99648  Sterimol/B2: 4.20673  Sterimol/B3: 5.33792
  Sterimol/B4: 6.78754  Sterimol/L: 21.2507 
 
 Surface and Volume Properties
  Accessible surface: 646.897  Positive charged surface: 403.328  Negative charged surface: 243.569  Volume: 343.625
  Hydrophobic surface: 585.768  Hydrophilic surface: 61.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.