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


CHEMDIV-ZINC06779127

 MMsINC code: MMs01020885
Type: Neutral
Formula: C15H15N3O3S2
SMILES:   S1c2c(NC(=O)C1C)cc(S(=O)(=O)Nc1ncc(cc1)C)cc2
InChI:   InChI=1/C15H15N3O3S2/c1-9-3-6-14(16-8-9)18-23(20,21)11-4-5-13-12(7-11)17-15(19)10(2)22-13/h3-8,10H,1-2H3,(H,16,18)(H,17,19)/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)=39.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -3.95985  SlogP: 2.62352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770458  Sterimol/B1: 1.969  Sterimol/B2: 3.27352  Sterimol/B3: 4.43782
  Sterimol/B4: 9.18072  Sterimol/L: 14.5233 
 
 Surface and Volume Properties
  Accessible surface: 545.437  Positive charged surface: 296.115  Negative charged surface: 249.323  Volume: 295.875
  Hydrophobic surface: 346.354  Hydrophilic surface: 199.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.