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


PUBCHEM-ZINC01290722

 MMsINC code: MMs02795349
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   s1ccnc1NC(=O)CSCC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C14H15N3O2S2/c1-10-2-4-11(5-3-10)16-12(18)8-20-9-13(19)17-14-15-6-7-21-14/h2-7H,8-9H2,1H3,(H,16,18)(H,15,17,19)

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)=81.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -4.52057  SlogP: 2.76192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974654  Sterimol/B1: 2.5005  Sterimol/B2: 2.79978  Sterimol/B3: 2.81761
  Sterimol/B4: 5.14114  Sterimol/L: 20.6468 
 
 Surface and Volume Properties
  Accessible surface: 583.654  Positive charged surface: 351.778  Negative charged surface: 231.876  Volume: 288.75
  Hydrophobic surface: 434.063  Hydrophilic surface: 149.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.