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


IFLAB-ZINC05255494

 MMsINC code: MMs02085406
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C18H17N3O3S/c1-11-4-3-5-12(8-11)16(22)20-17-14(9-19)13-6-7-21(18(23)24-2)10-15(13)25-17/h3-5,8H,6-7,10H2,1-2H3,(H,20,22)

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)=64.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.59848  SlogP: 3.57137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253425  Sterimol/B1: 2.84131  Sterimol/B2: 3.29624  Sterimol/B3: 3.73582
  Sterimol/B4: 8.00736  Sterimol/L: 18.697 
 
 Surface and Volume Properties
  Accessible surface: 606.552  Positive charged surface: 382.878  Negative charged surface: 223.675  Volume: 325.5
  Hydrophobic surface: 465.423  Hydrophilic surface: 141.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.