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


IFLAB-ZINC05258929

 MMsINC code: MMs02087958
Type: Neutral
Formula: C21H32N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CC(NCCCCCC)C(O)=O
InChI:   InChI=1/C21H32N2O5S/c1-3-5-6-9-12-22-15(20(25)26)13-17(24)23-19-18(21(27)28-4-2)14-10-7-8-11-16(14)29-19/h15,22H,3-13H2,1-2H3,(H,23,24)(H,25,26)/t15-/m1/s1

Download   format file 
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)=63.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.562 g/mol  logS: -5.06907  SlogP: 3.75524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334615  Sterimol/B1: 3.20719  Sterimol/B2: 4.04315  Sterimol/B3: 4.37
  Sterimol/B4: 9.85775  Sterimol/L: 19.9567 
 
 Surface and Volume Properties
  Accessible surface: 775.84  Positive charged surface: 567.765  Negative charged surface: 208.075  Volume: 410.875
  Hydrophobic surface: 574.34  Hydrophilic surface: 201.5
 
 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.