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


NCID-ZINC01616884

 MMsINC code: MMs02266233
Type: Neutral
Formula: C20H21NO5S
SMILES:   S(C)C1=CC=C2c3c(CC(NC=O)CC2=CC1=O)cc(O)c(OC)c3OC
InChI:   InChI=1/C20H21NO5S/c1-25-19-16(24)9-12-7-13(21-10-22)6-11-8-15(23)17(27-3)5-4-14(11)18(12)20(19)26-2/h4-5,8-10,13,24H,6-7H2,1-3H3,(H,21,22)/t13-/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)=166.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -4.30615  SlogP: 2.60957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146623  Sterimol/B1: 2.41343  Sterimol/B2: 3.38905  Sterimol/B3: 4.5983
  Sterimol/B4: 11.3358  Sterimol/L: 14.667 
 
 Surface and Volume Properties
  Accessible surface: 604.071  Positive charged surface: 411.967  Negative charged surface: 192.104  Volume: 350.75
  Hydrophobic surface: 398.127  Hydrophilic surface: 205.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.