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


IBS-ZINC06662126

 MMsINC code: MMs01962484
Type: Neutral
Formula: C14H20N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)NCCO
InChI:   InChI=1/C14H20N2O5S/c1-14(2)6-8-9(7-21-14)22-11(10(8)12(18)20-3)16-13(19)15-4-5-17/h17H,4-7H2,1-3H3,(H2,15,16,19)

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)=66.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.6798  SlogP: 1.76617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436114  Sterimol/B1: 2.74785  Sterimol/B2: 3.90752  Sterimol/B3: 4.71388
  Sterimol/B4: 6.28566  Sterimol/L: 16.7765 
 
 Surface and Volume Properties
  Accessible surface: 575.593  Positive charged surface: 418.798  Negative charged surface: 156.794  Volume: 295.125
  Hydrophobic surface: 373.793  Hydrophilic surface: 201.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.