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


NCID-ZINC05810287

 MMsINC code: MMs02499945
Type: Neutral
Formula: C23H27NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)CCCCC)CCc1c2c(O)c(O)c(O)c1
InChI:   InChI=1/C23H27NO5S/c1-3-4-5-6-20(27)24-16-9-7-13-11-18(26)22(28)23(29)21(13)14-8-10-19(30-2)17(25)12-15(14)16/h8,10-12,16,26,28-29H,3-7,9H2,1-2H3,(H,24,27)/t16-/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)=147.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.537 g/mol  logS: -5.65985  SlogP: 3.95407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159312  Sterimol/B1: 4.05014  Sterimol/B2: 5.65861  Sterimol/B3: 6.47356
  Sterimol/B4: 8.19646  Sterimol/L: 16.3843 
 
 Surface and Volume Properties
  Accessible surface: 699.362  Positive charged surface: 454.707  Negative charged surface: 244.655  Volume: 398
  Hydrophobic surface: 435.657  Hydrophilic surface: 263.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.