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


CHEMDIV-ZINC06725200

 MMsINC code: MMs01002296
Type: Neutral
Formula: C21H16ClFN2O2S
SMILES:   Clc1cc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2sccc2)ccc1F
InChI:   InChI=1/C21H16ClFN2O2S/c1-25-19(17-7-4-10-28-17)18(13-5-2-3-6-14(13)21(25)27)20(26)24-12-8-9-16(23)15(22)11-12/h2-11,18-19H,1H3,(H,24,26)/t18-,19+/m1/s1

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)=94.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.888 g/mol  logS: -6.08372  SlogP: 5.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182409  Sterimol/B1: 2.27351  Sterimol/B2: 2.71867  Sterimol/B3: 6.17048
  Sterimol/B4: 8.47589  Sterimol/L: 16.3673 
 
 Surface and Volume Properties
  Accessible surface: 615.555  Positive charged surface: 308.255  Negative charged surface: 307.3  Volume: 359.25
  Hydrophobic surface: 567.753  Hydrophilic surface: 47.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.