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


CHEMDIV-ZINC04886061

 MMsINC code: MMs00961401
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1cc(N(C(=O)c2sc3nc4cc(ccc4cc3c2)C)C)ccc1
InChI:   InChI=1/C20H15ClN2OS/c1-12-6-7-13-9-14-10-18(25-19(14)22-17(13)8-12)20(24)23(2)16-5-3-4-15(21)11-16/h3-11H,1-2H3

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)=152.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -7.46348  SlogP: 5.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476484  Sterimol/B1: 2.43437  Sterimol/B2: 2.52297  Sterimol/B3: 2.78184
  Sterimol/B4: 6.06673  Sterimol/L: 19.6058 
 
 Surface and Volume Properties
  Accessible surface: 589.241  Positive charged surface: 281.761  Negative charged surface: 297.185  Volume: 328.125
  Hydrophobic surface: 533.721  Hydrophilic surface: 55.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.