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


PUBCHEM-ZINC05592523

 MMsINC code: MMs03316658
Type: Neutral
Formula: C18H13Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1OCc1ccc(cc1)-c1sc(C(O)=O)c(n1)C
InChI:   InChI=1/C18H13Cl2NO3S/c1-10-16(18(22)23)25-17(21-10)12-4-2-11(3-5-12)9-24-15-7-6-13(19)8-14(15)20/h2-8H,9H2,1H3,(H,22,23)

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)=74.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.278 g/mol  logS: -6.66274  SlogP: 5.96892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403906  Sterimol/B1: 2.34458  Sterimol/B2: 3.4706  Sterimol/B3: 4.9002
  Sterimol/B4: 6.07072  Sterimol/L: 20.6968 
 
 Surface and Volume Properties
  Accessible surface: 632.389  Positive charged surface: 277.052  Negative charged surface: 355.337  Volume: 331.375
  Hydrophobic surface: 521.629  Hydrophilic surface: 110.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316659
PUBCHEM-ZINC05592523