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


IBS-ZINC06764326

 MMsINC code: MMs01971683
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NC(CC)C
InChI:   InChI=1/C16H22N2O5S/c1-5-8(2)17-12(19)13(20)18-14-11(15(21)22)9-6-16(3,4)23-7-10(9)24-14/h8H,5-7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t8-/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)=83.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.65755  SlogP: 2.41717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534788  Sterimol/B1: 2.04726  Sterimol/B2: 3.48593  Sterimol/B3: 5.54194
  Sterimol/B4: 6.36065  Sterimol/L: 17.971 
 
 Surface and Volume Properties
  Accessible surface: 602.104  Positive charged surface: 381.47  Negative charged surface: 220.634  Volume: 322.5
  Hydrophobic surface: 339.497  Hydrophilic surface: 262.607
 
 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


MMs01971684
IBS-ZINC06764326