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


PUBCHEM-ZINC06425647

 MMsINC code: MMs03725149
Type: Neutral
Formula: C19H17Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1C(O)c1ccn(S(=O)(=O)c2ccc(cc2)CC)c1
InChI:   InChI=1/C19H17Cl2NO3S/c1-2-13-3-6-16(7-4-13)26(24,25)22-10-9-14(12-22)19(23)17-8-5-15(20)11-18(17)21/h3-12,19,23H,2H2,1H3/t19-/m0/s1

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)=91.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.321 g/mol  logS: -5.7657  SlogP: 4.77147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114722  Sterimol/B1: 3.56695  Sterimol/B2: 4.72292  Sterimol/B3: 5.61793
  Sterimol/B4: 7.04742  Sterimol/L: 15.044 
 
 Surface and Volume Properties
  Accessible surface: 622.265  Positive charged surface: 263.628  Negative charged surface: 358.637  Volume: 355.125
  Hydrophobic surface: 477.459  Hydrophilic surface: 144.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.