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CHEMDIV-ZINC02948836

 MMsINC code: MMs00896940
Type: Neutral
Formula: C21H15F2N3S
SMILES:   S(Cc1cc(F)ccc1)c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C21H15F2N3S/c22-15-8-10-17(11-9-15)24-20-18-6-1-2-7-19(18)25-21(26-20)27-13-14-4-3-5-16(23)12-14/h1-12H,13H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.434 g/mol  logS: -8.047  SlogP: 6.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536914  Sterimol/B1: 3.11449  Sterimol/B2: 3.45588  Sterimol/B3: 4.06372
  Sterimol/B4: 11.2002  Sterimol/L: 16.0638 
 
 Surface and Volume Properties
  Accessible surface: 625.448  Positive charged surface: 314.994  Negative charged surface: 305.047  Volume: 339.625
  Hydrophobic surface: 552.531  Hydrophilic surface: 72.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.