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


PUBCHEM-ZINC02920555

 MMsINC code: MMs02959760
Type: Neutral
Formula: C28H22Cl2N2O4S
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccc(cc2)C)C\1=O
InChI:   InChI=1/C28H22Cl2N2O4S/c1-4-35-27(34)24-16(3)31-28-32(25(24)17-7-5-15(2)6-8-17)26(33)23(37-28)14-19-10-12-22(36-19)18-9-11-20(29)21(30)13-18/h5-14,25H,4H2,1-3H3/b23-14-/t25-/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)=91.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.466 g/mol  logS: -10.4091  SlogP: 7.52162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637049  Sterimol/B1: 2.52266  Sterimol/B2: 5.47292  Sterimol/B3: 6.35095
  Sterimol/B4: 6.84394  Sterimol/L: 22.1994 
 
 Surface and Volume Properties
  Accessible surface: 809.187  Positive charged surface: 405.176  Negative charged surface: 404.012  Volume: 484.25
  Hydrophobic surface: 692.453  Hydrophilic surface: 116.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.