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


ENAMINE-ZINC04863298

 MMsINC code: MMs01558043
Type: Ionized
Formula: C18H30N3O4S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C[NH+]2CC(CCC2)C)c(O)cc1
InChI:   InChI=1/C18H29N3O4S/c1-4-21(5-2)26(24,25)15-8-9-17(22)16(11-15)19-18(23)13-20-10-6-7-14(3)12-20/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,19,23)/p+1/t14-/m1/s1

Download   format file 
Drug Similarity  |  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)=31.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.521 g/mol  logS: -2.62242  SlogP: 0.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527946  Sterimol/B1: 2.12559  Sterimol/B2: 2.84531  Sterimol/B3: 5.82677
  Sterimol/B4: 7.54569  Sterimol/L: 19.2519 
 
 Surface and Volume Properties
  Accessible surface: 658.553  Positive charged surface: 465.632  Negative charged surface: 192.921  Volume: 372.75
  Hydrophobic surface: 447.57  Hydrophilic surface: 210.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01558042
ENAMINE-ZINC04863298