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


ENAMINE-ZINC04946504

 MMsINC code: MMs01568018
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S(=O)(=O)(\N=C(\NC(CCSC)C(O)=O)/c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S2/c1-14-8-10-16(11-9-14)27(24,25)21-18(15-6-4-3-5-7-15)20-17(19(22)23)12-13-26-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/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)=79.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -5.33614  SlogP: 2.92642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203811  Sterimol/B1: 3.59295  Sterimol/B2: 3.68937  Sterimol/B3: 5.71592
  Sterimol/B4: 9.21966  Sterimol/L: 16.7774 
 
 Surface and Volume Properties
  Accessible surface: 684.918  Positive charged surface: 381.815  Negative charged surface: 303.103  Volume: 366.375
  Hydrophobic surface: 521.059  Hydrophilic surface: 163.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01568019
ENAMINE-ZINC04946504