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


PUBCHEM-ZINC06167976

 MMsINC code: MMs03576535
Type: Neutral
Formula: C29H25Cl2N3O4S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccc(N(C)C)cc2)C/1=O
InChI:   InChI=1/C29H25Cl2N3O4S/c1-5-37-28(36)25-16(2)32-29-34(26(25)17-6-9-19(10-7-17)33(3)4)27(35)24(39-29)15-20-11-13-23(38-20)21-14-18(30)8-12-22(21)31/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m1/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)=130.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.508 g/mol  logS: -9.86262  SlogP: 7.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347285  Sterimol/B1: 4.24162  Sterimol/B2: 4.52429  Sterimol/B3: 8.46332
  Sterimol/B4: 9.08574  Sterimol/L: 14.8118 
 
 Surface and Volume Properties
  Accessible surface: 838.163  Positive charged surface: 482.938  Negative charged surface: 355.226  Volume: 514.875
  Hydrophobic surface: 726.904  Hydrophilic surface: 111.259
 
 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.