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


NCID-ZINC04972553

 MMsINC code: MMs02421290
Type: Neutral
Formula: C25H27NO5S
SMILES:   S(OC=1C=CC2C3(C=1)c1c(CC2N(CC3)C)ccc(OC)c1O)(=O)(=O)c1ccc(cc
1)C
InChI:   InChI=1/C25H27NO5S/c1-16-4-8-19(9-5-16)32(28,29)31-18-7-10-20-21-14-17-6-11-22(30-3)24(27)23(17)25(20,15-18)12-13-26(21)2/h4-11,15,20-21,27H,12-14H2,1-3H3/t20-,21+,25-/m0/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)=234.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.559 g/mol  logS: -4.81407  SlogP: 3.68259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202644  Sterimol/B1: 3.47227  Sterimol/B2: 4.99667  Sterimol/B3: 5.84501
  Sterimol/B4: 7.60138  Sterimol/L: 15.081 
 
 Surface and Volume Properties
  Accessible surface: 609.711  Positive charged surface: 419.506  Negative charged surface: 190.205  Volume: 406.5
  Hydrophobic surface: 524.179  Hydrophilic surface: 85.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02421291
NCID-ZINC04972553