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


ENAMINE-ZINC03571999

MMsINC code: MMs01514240

Type: Neutral
Formula: C25H28N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C25H27N3O3S/c1-20(25(29)26-24-15-9-8-14-23(24)21-10-4-2-5-11-21)27-16-18-28(19-17-27)32(30,31)22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,26,29)/p+1/t20-/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)=111.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.583 g/mol  logS: -6.0708  SlogP: 2.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970965  Sterimol/B1: 4.23619  Sterimol/B2: 4.48026  Sterimol/B3: 5.36695
  Sterimol/B4: 6.71557  Sterimol/L: 16.82 
 
 Surface and Volume Properties
  Accessible surface: 702.02  Positive charged surface: 426.288  Negative charged surface: 274.636  Volume: 438
  Hydrophobic surface: 592.168  Hydrophilic surface: 109.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01514241
ENAMINE-ZINC03571999