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


PUBCHEM-ZINC00457857

 MMsINC code: MMs02686959
Type: Neutral
Formula: C13H13NOS2
SMILES:   S1C(=O)/C(/N=C1SC)=C\c1ccc(cc1)CC
InChI:   InChI=1/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)17-13(14-11)16-2/h4-8H,3H2,1-2H3/b11-8+

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)=55.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -5.38119  SlogP: 3.58227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386558  Sterimol/B1: 2.39121  Sterimol/B2: 3.77126  Sterimol/B3: 3.99682
  Sterimol/B4: 4.64201  Sterimol/L: 16.3316 
 
 Surface and Volume Properties
  Accessible surface: 487.648  Positive charged surface: 253.47  Negative charged surface: 234.178  Volume: 245.625
  Hydrophobic surface: 331.807  Hydrophilic surface: 155.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.