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


ENAMINE-ZINC03321072

 MMsINC code: MMs01370233
Type: Neutral
Formula: C31H30N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OC(C(=O)Nc1cc(cc(c1)C
)C)c1ccccc1)=O
InChI:   InChI=1/C31H30N2O6S/c1-21-17-22(2)19-25(18-21)32-30(34)29(23-9-6-5-7-10-23)39-31(35)24-11-8-12-28(20-24)40(36,37)33(3)26-13-15-27(38-4)16-14-26/h5-20,29H,1-4H3,(H,32,34)/t29-/m1/s1

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)=148.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.655 g/mol  logS: -8.26658  SlogP: 5.76944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746446  Sterimol/B1: 2.45454  Sterimol/B2: 2.55772  Sterimol/B3: 6.94653
  Sterimol/B4: 10.0283  Sterimol/L: 23.0133 
 
 Surface and Volume Properties
  Accessible surface: 897.63  Positive charged surface: 548.288  Negative charged surface: 349.342  Volume: 523.625
  Hydrophobic surface: 778.525  Hydrophilic surface: 119.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.