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


IFLAB-ZINC04275172

 MMsINC code: MMs02033897
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C18H17N3O2S/c1-11-4-3-5-13(8-11)17(23)20-18-15(9-19)14-6-7-21(12(2)22)10-16(14)24-18/h3-5,8H,6-7,10H2,1-2H3,(H,20,23)

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)=86.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.52902  SlogP: 3.35147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197126  Sterimol/B1: 2.29645  Sterimol/B2: 3.17352  Sterimol/B3: 3.53367
  Sterimol/B4: 7.83906  Sterimol/L: 17.75 
 
 Surface and Volume Properties
  Accessible surface: 586.377  Positive charged surface: 336.083  Negative charged surface: 250.294  Volume: 314.125
  Hydrophobic surface: 446.493  Hydrophilic surface: 139.884
 
 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.