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PUBCHEM-ZINC00653233

 MMsINC code: MMs02720837
Type: Neutral
Formula: C15H12Cl2F2N2OS
SMILES:   Clc1cc(NC(=S)Nc2cc(Cl)c(OC(F)F)cc2)ccc1C
InChI:   InChI=1/C15H12Cl2F2N2OS/c1-8-2-3-9(6-11(8)16)20-15(23)21-10-4-5-13(12(17)7-10)22-14(18)19/h2-7,14H,1H3,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.242 g/mol  logS: -6.23199  SlogP: 6.13202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250625  Sterimol/B1: 2.81373  Sterimol/B2: 3.23016  Sterimol/B3: 3.68989
  Sterimol/B4: 5.78847  Sterimol/L: 16.8255 
 
 Surface and Volume Properties
  Accessible surface: 574.866  Positive charged surface: 242.034  Negative charged surface: 332.832  Volume: 299.625
  Hydrophobic surface: 409.184  Hydrophilic surface: 165.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.