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


NCID-ZINC05203256

 MMsINC code: MMs02448776
Type: Neutral
Formula: C23H27NO5S
SMILES:   S(CC)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H27NO5S/c1-6-30-20-10-8-15-16(12-18(20)26)17(24-13(2)25)9-7-14-11-19(27-3)22(28-4)23(29-5)21(14)15/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,25)/t17-/m1/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)=173.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.537 g/mol  logS: -5.47662  SlogP: 3.69277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194629  Sterimol/B1: 3.30299  Sterimol/B2: 3.86655  Sterimol/B3: 5.45554
  Sterimol/B4: 10.2356  Sterimol/L: 17.0698 
 
 Surface and Volume Properties
  Accessible surface: 684.815  Positive charged surface: 499.509  Negative charged surface: 185.305  Volume: 402
  Hydrophobic surface: 538.755  Hydrophilic surface: 146.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.