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


ENAMINE-ZINC03424558

 MMsINC code: MMs01433665
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1-c1ccccc1C)C
InChI:   InChI=1/C17H17N3O3S/c1-11-6-4-5-7-14(11)20-12(2)18-19-17(20)24-10-13-8-9-15(23-13)16(21)22-3/h4-9H,10H2,1-3H3

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)=84.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -5.53127  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123354  Sterimol/B1: 1.99348  Sterimol/B2: 3.49845  Sterimol/B3: 6.07383
  Sterimol/B4: 6.59021  Sterimol/L: 16.2924 
 
 Surface and Volume Properties
  Accessible surface: 610.273  Positive charged surface: 361.612  Negative charged surface: 248.661  Volume: 319.25
  Hydrophobic surface: 483.329  Hydrophilic surface: 126.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.