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


ENAMINE-ZINC04515167

 MMsINC code: MMs01544857
Type: Neutral
Formula: C20H27N3O5S
SMILES:   s1c(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C20H27N3O5S/c1-4-13-10-14(17(25)28-5-2)16(29-13)21-15(24)11-23-18(26)20(22-19(23)27)9-7-6-8-12(20)3/h10,12H,4-9,11H2,1-3H3,(H,21,24)(H,22,27)/t12-,20+/m0/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)=44.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.89294  SlogP: 2.92637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328569  Sterimol/B1: 2.50636  Sterimol/B2: 2.9025  Sterimol/B3: 5.04791
  Sterimol/B4: 9.50145  Sterimol/L: 19.1069 
 
 Surface and Volume Properties
  Accessible surface: 702.024  Positive charged surface: 474.743  Negative charged surface: 227.282  Volume: 384.875
  Hydrophobic surface: 498.124  Hydrophilic surface: 203.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.