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


NCID-ZINC05618708

 MMsINC code: MMs02481047
Type: Neutral
Formula: C24H25NO7S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC(=O)C)c(OC(=O)
C)c1
InChI:   InChI=1/C24H25NO7S/c1-12(26)25-18-8-6-15-10-20(31-13(2)27)23(32-14(3)28)24(30-4)22(15)16-7-9-21(33-5)19(29)11-17(16)18/h7,9-11,18H,6,8H2,1-5H3,(H,25,26)/t18-/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)=180.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.53 g/mol  logS: -5.75569  SlogP: 3.13607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255413  Sterimol/B1: 2.52656  Sterimol/B2: 3.09829  Sterimol/B3: 6.99655
  Sterimol/B4: 10.6823  Sterimol/L: 15.9997 
 
 Surface and Volume Properties
  Accessible surface: 705.608  Positive charged surface: 413.546  Negative charged surface: 292.062  Volume: 421.75
  Hydrophobic surface: 518.075  Hydrophilic surface: 187.533
 
 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.