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


ENAMINE-ZINC06784328

 MMsINC code: MMs01695491
Type: Neutral
Formula: C15H25N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])c(NCCC(C)C)cc1
InChI:   InChI=1/C15H25N3O4S/c1-5-17(6-2)23(21,22)13-7-8-14(15(11-13)18(19)20)16-10-9-12(3)4/h7-8,11-12,16H,5-6,9-10H2,1-4H3

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)=59.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.448 g/mol  logS: -4.09897  SlogP: 3.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680097  Sterimol/B1: 2.14281  Sterimol/B2: 4.88659  Sterimol/B3: 5.91774
  Sterimol/B4: 6.02522  Sterimol/L: 17.0978 
 
 Surface and Volume Properties
  Accessible surface: 593.523  Positive charged surface: 352.821  Negative charged surface: 240.702  Volume: 321.75
  Hydrophobic surface: 374.921  Hydrophilic surface: 218.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.