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


PUBCHEM-ZINC02852854

 MMsINC code: MMs02939352
Type: Neutral
Formula: C18H19ClF2N2OS
SMILES:   Clc1cc(NC(=S)Nc2ccc(cc2)C(CC)C)ccc1OC(F)F
InChI:   InChI=1/C18H19ClF2N2OS/c1-3-11(2)12-4-6-13(7-5-12)22-18(25)23-14-8-9-16(15(19)10-14)24-17(20)21/h4-11,17H,3H2,1-2H3,(H2,22,23,25)/t11-/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)=145.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.878 g/mol  logS: -7.35681  SlogP: 6.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325632  Sterimol/B1: 2.50809  Sterimol/B2: 3.50193  Sterimol/B3: 4.42397
  Sterimol/B4: 5.94032  Sterimol/L: 18.5485 
 
 Surface and Volume Properties
  Accessible surface: 623.078  Positive charged surface: 328.281  Negative charged surface: 294.797  Volume: 337.125
  Hydrophobic surface: 416.025  Hydrophilic surface: 207.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.