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


CHEMDIV-ZINC06784602

 MMsINC code: MMs01022955
Type: Neutral
Formula: C21H21NO5S
SMILES:   S(=O)(=O)(NC=1C(Oc2c(cccc2)C=1O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C21H21NO5S/c23-20-17-8-4-5-9-18(17)27-21(24)19(20)22-28(25,26)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14,22-23H,1-3,6-7H2

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)=128.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -7.09093  SlogP: 3.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713399  Sterimol/B1: 3.13871  Sterimol/B2: 3.27981  Sterimol/B3: 4.61028
  Sterimol/B4: 8.72401  Sterimol/L: 16.8368 
 
 Surface and Volume Properties
  Accessible surface: 620.104  Positive charged surface: 377.715  Negative charged surface: 242.389  Volume: 352.75
  Hydrophobic surface: 481.234  Hydrophilic surface: 138.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.