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PUBCHEM-ZINC02735399

 MMsINC code: MMs02913340
Type: Neutral
Formula: C15H13ClF2N2OS
SMILES:   Clc1cc(NC(=S)Nc2ccccc2C)ccc1OC(F)F
InChI:   InChI=1/C15H13ClF2N2OS/c1-9-4-2-3-5-12(9)20-15(22)19-10-6-7-13(11(16)8-10)21-14(17)18/h2-8,14H,1H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.797 g/mol  logS: -5.4977  SlogP: 5.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832675  Sterimol/B1: 2.37073  Sterimol/B2: 2.42474  Sterimol/B3: 5.59913
  Sterimol/B4: 5.62402  Sterimol/L: 15.8686 
 
 Surface and Volume Properties
  Accessible surface: 543.614  Positive charged surface: 256.214  Negative charged surface: 287.4  Volume: 287.375
  Hydrophobic surface: 388.269  Hydrophilic surface: 155.345
 
 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.