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CHEMDIV-ZINC06725202

 MMsINC code: MMs01002298
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.796 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: 0.224789  Sterimol/B1: 2.87892  Sterimol/B2: 4.36621  Sterimol/B3: 5.37798
  Sterimol/B4: 8.05207  Sterimol/L: 14.564 
 
 Surface and Volume Properties
  Accessible surface: 600.543  Positive charged surface: 298.487  Negative charged surface: 302.056  Volume: 352.875
  Hydrophobic surface: 554.793  Hydrophilic surface: 45.75
 
 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
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Ions/Tautomers related molecules: no related molecules available.