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


OTAVA-ZINC05550849

 MMsINC code: MMs02600355
Type: Neutral
Formula: C19H20ClNO3S
SMILES:   Clc1ccc(NC(=O)CSCc2cc(ccc2)C(OC(C)C)=O)cc1
InChI:   InChI=1/C19H20ClNO3S/c1-13(2)24-19(23)15-5-3-4-14(10-15)11-25-12-18(22)21-17-8-6-16(20)7-9-17/h3-10,13H,11-12H2,1-2H3,(H,21,22)

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)=88.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.892 g/mol  logS: -6.11719  SlogP: 5.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324405  Sterimol/B1: 2.20938  Sterimol/B2: 3.55878  Sterimol/B3: 3.90542
  Sterimol/B4: 7.44478  Sterimol/L: 21.7073 
 
 Surface and Volume Properties
  Accessible surface: 679.008  Positive charged surface: 373.735  Negative charged surface: 305.274  Volume: 351.75
  Hydrophobic surface: 529.655  Hydrophilic surface: 149.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.