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


NIH-ZINC04111461

 MMsINC code: MMs02532358
Type: Ionized
Formula: C17H23N2O2S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)Cc1sccc1)C
InChI:   InChI=1/C17H22N2O2S2/c1-13(18-16(20)12-14-4-2-10-22-14)17(15-5-3-11-23-15)19-6-8-21-9-7-19/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,18,20)/p+1/t13-,17+/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)=65.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -3.46591  SlogP: 1.60867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136048  Sterimol/B1: 1.969  Sterimol/B2: 4.81956  Sterimol/B3: 5.84921
  Sterimol/B4: 6.9302  Sterimol/L: 15.2782 
 
 Surface and Volume Properties
  Accessible surface: 585.58  Positive charged surface: 364.046  Negative charged surface: 221.534  Volume: 338
  Hydrophobic surface: 518.215  Hydrophilic surface: 67.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02532357
NIH-ZINC04111461