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CHEMDIV-ZINC00424455

 MMsINC code: MMs00850920
Type: Tautomer
Formula: C17H15FN2S
SMILES:   S(C)c1nc(cn1-c1ccc(F)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H15FN2S/c1-12-3-5-13(6-4-12)16-11-20(17(19-16)21-2)15-9-7-14(18)8-10-15/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.385 g/mol  logS: -6.49419  SlogP: 4.70872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300549  Sterimol/B1: 2.95666  Sterimol/B2: 3.11311  Sterimol/B3: 3.57789
  Sterimol/B4: 7.34505  Sterimol/L: 16.4171 
 
 Surface and Volume Properties
  Accessible surface: 544.441  Positive charged surface: 281.306  Negative charged surface: 263.135  Volume: 286.375
  Hydrophobic surface: 491.606  Hydrophilic surface: 52.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00850919
CHEMDIV-ZINC00424455