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


ENAMINE-ZINC06052158

 MMsINC code: MMs01651747
Type: Neutral
Formula: C13H17N3O4S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1[N+](=O)[O-])C(=S)N(C)C
InChI:   InChI=1/C13H17N3O4S2/c1-4-20-9-5-6-10(11(7-9)16(18)19)14-12(17)8-22-13(21)15(2)3/h5-7H,4,8H2,1-3H3,(H,14,17)

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)=102.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.428 g/mol  logS: -5.34111  SlogP: 2.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129313  Sterimol/B1: 2.55762  Sterimol/B2: 2.9121  Sterimol/B3: 3.01295
  Sterimol/B4: 7.70101  Sterimol/L: 18.843 
 
 Surface and Volume Properties
  Accessible surface: 585.502  Positive charged surface: 356.997  Negative charged surface: 228.505  Volume: 297.75
  Hydrophobic surface: 368.918  Hydrophilic surface: 216.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.