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


COMGENEX-ZINC04158261

 MMsINC code: MMs01129930
Type: Neutral
Formula: C17H30N3O3S+
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1[nH+]cc(n1CC1OCCC1)CO
InChI:   InChI=1/C17H29N3O3S/c1-12(2)20(13(3)4)16(22)11-24-17-18-8-14(10-21)19(17)9-15-6-5-7-23-15/h8,12-13,15,21H,5-7,9-11H2,1-4H3/p+1/t15-/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)=36.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.511 g/mol  logS: -3.47624  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950299  Sterimol/B1: 2.13608  Sterimol/B2: 4.03443  Sterimol/B3: 5.76889
  Sterimol/B4: 7.38722  Sterimol/L: 15.0583 
 
 Surface and Volume Properties
  Accessible surface: 613.951  Positive charged surface: 482.866  Negative charged surface: 131.085  Volume: 360.25
  Hydrophobic surface: 401.796  Hydrophilic surface: 212.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01129931
COMGENEX-ZINC04158261