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


CHEMBRIDGE-ZINC04702307

 MMsINC code: MMs00778574
Type: Tautomer
Formula: C20H21ClFN3S
SMILES:   Clc1cc(NC(=S)N2CCN(CC2)C\C=C\c2ccccc2)ccc1F
InChI:   InChI=1/C20H21ClFN3S/c21-18-15-17(8-9-19(18)22)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/b7-4+

Download   format file 
Drug Similarity  |  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)=101.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.926 g/mol  logS: -6.1255  SlogP: 4.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977434  Sterimol/B1: 3.35256  Sterimol/B2: 4.34807  Sterimol/B3: 4.72589
  Sterimol/B4: 7.84214  Sterimol/L: 15.5824 
 
 Surface and Volume Properties
  Accessible surface: 661.886  Positive charged surface: 350.438  Negative charged surface: 311.447  Volume: 363.75
  Hydrophobic surface: 565.476  Hydrophilic surface: 96.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00778573
CHEMBRIDGE-ZINC04702307