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


ENAMINE-ZINC03380707

 MMsINC code: MMs01406715
Type: Neutral
Formula: C17H23N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(CC)CC)=O)C)c2c1cccc2
InChI:   InChI=1/C17H23N3O5S/c1-4-12(5-2)19-15(21)10-25-17(22)11(3)18-16-13-8-6-7-9-14(13)26(23,24)20-16/h6-9,11-12H,4-5,10H2,1-3H3,(H,18,20)(H,19,21)/t11-/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)=59.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -3.99314  SlogP: 0.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492889  Sterimol/B1: 2.27664  Sterimol/B2: 3.57792  Sterimol/B3: 5.11808
  Sterimol/B4: 6.5144  Sterimol/L: 19.494 
 
 Surface and Volume Properties
  Accessible surface: 661.85  Positive charged surface: 391.062  Negative charged surface: 270.788  Volume: 343.25
  Hydrophobic surface: 434.159  Hydrophilic surface: 227.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.