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


OTAVA-ZINC01923813

 MMsINC code: MMs02567901
Type: Neutral
Formula: C29H30N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC2=C(Oc3c(cc(C)c(c3)C)C2=O)c
2ccccc2)cc1
InChI:   InChI=1/C29H30N2O6S/c1-5-31(6-2)38(34,35)23-14-12-22(13-15-23)30-26(32)18-36-29-27(33)24-16-19(3)20(4)17-25(24)37-28(29)21-10-8-7-9-11-21/h7-17H,5-6,18H2,1-4H3,(H,30,32)

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)=142.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.633 g/mol  logS: -8.14715  SlogP: 4.93314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040586  Sterimol/B1: 2.30853  Sterimol/B2: 4.09528  Sterimol/B3: 6.38975
  Sterimol/B4: 9.5442  Sterimol/L: 22.9441 
 
 Surface and Volume Properties
  Accessible surface: 852.004  Positive charged surface: 508.752  Negative charged surface: 343.252  Volume: 497.5
  Hydrophobic surface: 678.031  Hydrophilic surface: 173.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.