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


ENAMINE-ZINC03211576

 MMsINC code: MMs01307833
Type: Neutral
Formula: C22H32N3O3S2+
SMILES:   s1cccc1C([NH+]1CCCC1)C(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C
InChI:   InChI=1/C22H31N3O3S2/c1-4-25(5-2)30(27,28)19-11-8-10-18(16-19)22(26)23-17(3)21(20-12-9-15-29-20)24-13-6-7-14-24/h8-12,15-17,21H,4-7,13-14H2,1-3H3,(H,23,26)/p+1/t17-,21-/m0/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)=31.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.648 g/mol  logS: -4.42665  SlogP: 2.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160702  Sterimol/B1: 3.11712  Sterimol/B2: 5.02881  Sterimol/B3: 6.64898
  Sterimol/B4: 6.94342  Sterimol/L: 15.2148 
 
 Surface and Volume Properties
  Accessible surface: 714.515  Positive charged surface: 468.554  Negative charged surface: 245.96  Volume: 434.875
  Hydrophobic surface: 573.692  Hydrophilic surface: 140.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01307834
ENAMINE-ZINC03211576