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


PUBCHEM-ZINC03050182

 MMsINC code: MMs02986274
Type: Neutral
Formula: C19H17ClFN3OS
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)Cc2occc2)ccc1F
InChI:   InChI=1/C19H17ClFN3OS/c1-13(18-6-2-3-9-22-18)24(12-15-5-4-10-25-15)19(26)23-14-7-8-17(21)16(20)11-14/h2-11,13H,12H2,1H3,(H,23,26)/t13-/m1/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)=172.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.882 g/mol  logS: -6.31441  SlogP: 5.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17786  Sterimol/B1: 3.26523  Sterimol/B2: 5.53818  Sterimol/B3: 6.62138
  Sterimol/B4: 6.77491  Sterimol/L: 14.227 
 
 Surface and Volume Properties
  Accessible surface: 608.737  Positive charged surface: 300.84  Negative charged surface: 307.897  Volume: 346.125
  Hydrophobic surface: 553.84  Hydrophilic surface: 54.897
 
 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.