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


CHEMDIV-ZINC00425830

 MMsINC code: MMs00851293
Type: Neutral
Formula: C14H15N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SC(C)c1ccccc1
InChI:   InChI=1/C14H15N3OS2/c1-10(11-6-3-2-4-7-11)19-14-16-17-9-5-8-12(18)15-13(17)20-14/h2-4,6-7,10H,5,8-9H2,1H3/t10-/m1/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)=60.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -4.70965  SlogP: 3.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492305  Sterimol/B1: 2.00585  Sterimol/B2: 3.77008  Sterimol/B3: 4.37063
  Sterimol/B4: 4.96985  Sterimol/L: 16.8888 
 
 Surface and Volume Properties
  Accessible surface: 522.672  Positive charged surface: 279.811  Negative charged surface: 242.862  Volume: 274.5
  Hydrophobic surface: 338.509  Hydrophilic surface: 184.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.