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


CHEMDIV-ZINC04661919

 MMsINC code: MMs00940340
Type: Neutral
Formula: C25H27NO3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C1CC(CCC1O)C=C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3S/c1-2-19-12-15-25(27)24(16-19)26(18-20-8-4-3-5-9-20)30(28,29)23-14-13-21-10-6-7-11-22(21)17-23/h2-11,13-14,17,19,24-25,27H,1,12,15-16,18H2/t19-,24+,25+/m0/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)=158.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -6.37544  SlogP: 5.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179601  Sterimol/B1: 2.43606  Sterimol/B2: 3.21807  Sterimol/B3: 5.5708
  Sterimol/B4: 10.8682  Sterimol/L: 14.7394 
 
 Surface and Volume Properties
  Accessible surface: 632.436  Positive charged surface: 345.868  Negative charged surface: 276.754  Volume: 404.25
  Hydrophobic surface: 516.532  Hydrophilic surface: 115.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.