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


IBS-ZINC01875789

 MMsINC code: MMs01779505
Type: Neutral
Formula: C21H20N2S
SMILES:   S1C(C2=C(N=C1N)/C(/CCC2)=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2S/c22-21-23-19-17(14-15-8-3-1-4-9-15)12-7-13-18(19)20(24-21)16-10-5-2-6-11-16/h1-6,8-11,14,20H,7,12-13H2,(H2,22,23)/b17-14-/t20-/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)=81.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.471 g/mol  logS: -6.22062  SlogP: 5.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224714  Sterimol/B1: 2.96343  Sterimol/B2: 3.01634  Sterimol/B3: 5.60005
  Sterimol/B4: 7.72251  Sterimol/L: 13.4052 
 
 Surface and Volume Properties
  Accessible surface: 528.334  Positive charged surface: 313.418  Negative charged surface: 214.916  Volume: 327.25
  Hydrophobic surface: 439.58  Hydrophilic surface: 88.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.