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


IFLAB-ZINC04072603

 MMsINC code: MMs02012913
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CC(CC2)C)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-5-15-11(6-9)13(8-20)17(23-15)21-16(22)12-7-10(18)3-4-14(12)19/h3-4,7,9H,2,5-6H2,1H3,(H,21,22)/t9-/m0/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)=76.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.74342  SlogP: 5.30362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132447  Sterimol/B1: 2.78902  Sterimol/B2: 3.10977  Sterimol/B3: 4.50821
  Sterimol/B4: 5.93308  Sterimol/L: 17.3568 
 
 Surface and Volume Properties
  Accessible surface: 575.024  Positive charged surface: 279.261  Negative charged surface: 295.763  Volume: 315.25
  Hydrophobic surface: 465.093  Hydrophilic surface: 109.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.