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


ENAMINE-ZINC03429829

 MMsINC code: MMs01436823
Type: Neutral
Formula: C14H21N3O4S
SMILES:   S1CC2(NC(=O)N(CC(=O)N3CC(OC(C3)C)C)C2=O)CC1
InChI:   InChI=1/C14H21N3O4S/c1-9-5-16(6-10(2)21-9)11(18)7-17-12(19)14(15-13(17)20)3-4-22-8-14/h9-10H,3-8H2,1-2H3,(H,15,20)/t9-,10+,14-/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)=50.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -2.38946  SlogP: 0.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647272  Sterimol/B1: 2.40043  Sterimol/B2: 3.81586  Sterimol/B3: 4.03279
  Sterimol/B4: 7.19089  Sterimol/L: 15.9067 
 
 Surface and Volume Properties
  Accessible surface: 554.915  Positive charged surface: 380.707  Negative charged surface: 174.208  Volume: 294.375
  Hydrophobic surface: 338.501  Hydrophilic surface: 216.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.