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


OTAVA-ZINC01795862

 MMsINC code: MMs02564012
Type: Neutral
Formula: C29H25NO4S
SMILES:   S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1ccc(cc1)C
(C)C
InChI:   InChI=1/C29H25NO4S/c1-18(2)19-11-14-21(15-12-19)35(33,34)30-26-17-25(29(32)24-10-6-5-9-23(24)26)28-22-8-4-3-7-20(22)13-16-27(28)31/h3-18,30-32H,1-2H3

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)=130.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.588 g/mol  logS: -10.0093  SlogP: 6.9954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19438  Sterimol/B1: 3.07088  Sterimol/B2: 4.5407  Sterimol/B3: 6.10176
  Sterimol/B4: 10.1354  Sterimol/L: 16.6836 
 
 Surface and Volume Properties
  Accessible surface: 720.672  Positive charged surface: 380.14  Negative charged surface: 324.665  Volume: 451.375
  Hydrophobic surface: 558.801  Hydrophilic surface: 161.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.