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CHEMDIV-ZINC04913872

 MMsINC code: MMs00965689
Type: Tautomer
Formula: C21H18FN3S
SMILES:   S(Cc1ccc(cc1)C)c1nc2c(n1Cc1cc(F)ccc1)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-5-7-16(8-6-15)14-26-21-24-19-9-10-23-12-20(19)25(21)13-17-3-2-4-18(22)11-17/h2-12H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -6.36829  SlogP: 5.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658359  Sterimol/B1: 3.53151  Sterimol/B2: 3.68005  Sterimol/B3: 5.69056
  Sterimol/B4: 6.43575  Sterimol/L: 16.267 
 
 Surface and Volume Properties
  Accessible surface: 627.784  Positive charged surface: 372.022  Negative charged surface: 255.762  Volume: 347.875
  Hydrophobic surface: 557.809  Hydrophilic surface: 69.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00965688
CHEMDIV-ZINC04913872