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


OTAVA-ZINC05552420

MMsINC code: MMs02600960

Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C\1/SC(=O)N(CCCC)C/1=O
InChI:   InChI=1/C18H15Cl2NO3S/c1-2-3-8-21-17(22)16(25-18(21)23)10-12-5-7-15(24-12)11-4-6-13(19)14(20)9-11/h4-7,9-10H,2-3,8H2,1H3/b16-10+

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)=48.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -7.6442  SlogP: 6.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069544  Sterimol/B1: 2.27681  Sterimol/B2: 4.28672  Sterimol/B3: 4.71119
  Sterimol/B4: 8.50289  Sterimol/L: 15.556 
 
 Surface and Volume Properties
  Accessible surface: 618.433  Positive charged surface: 280.674  Negative charged surface: 337.76  Volume: 338.875
  Hydrophobic surface: 493.98  Hydrophilic surface: 124.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.