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PUBCHEM-ZINC06161168

 MMsINC code: MMs03572433
Type: Neutral
Formula: C15H10ClF2N3OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3cc(F)ccc3F)nc2cc1
InChI:   InChI=1/C15H10ClF2N3OS/c16-8-1-4-11-13(5-8)21-15(20-11)23-7-14(22)19-12-6-9(17)2-3-10(12)18/h1-6H,7H2,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.78 g/mol  logS: -6.7484  SlogP: 4.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00707904  Sterimol/B1: 2.43243  Sterimol/B2: 2.65055  Sterimol/B3: 3.71944
  Sterimol/B4: 4.28846  Sterimol/L: 19.7526 
 
 Surface and Volume Properties
  Accessible surface: 568.517  Positive charged surface: 257.956  Negative charged surface: 310.561  Volume: 284.875
  Hydrophobic surface: 439.184  Hydrophilic surface: 129.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.