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


ENAMINE-ZINC03203516

 MMsINC code: MMs01305129
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c(C(=O)NNS(=O)(=O)c2cc3c(cc2)cccc3)c(nc1C)C
InChI:   InChI=1/C16H15N3O3S2/c1-10-15(23-11(2)17-10)16(20)18-19-24(21,22)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,19H,1-2H3,(H,18,20)

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)=92.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -4.764  SlogP: 2.53644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552728  Sterimol/B1: 3.39281  Sterimol/B2: 3.63797  Sterimol/B3: 4.8122
  Sterimol/B4: 6.77157  Sterimol/L: 14.98 
 
 Surface and Volume Properties
  Accessible surface: 585.521  Positive charged surface: 287.958  Negative charged surface: 287.308  Volume: 308.375
  Hydrophobic surface: 451.58  Hydrophilic surface: 133.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.