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ASINEX-ZINC01329603

 MMsINC code: MMs00236731
Type: Tautomer
Formula: C21H18FN3S
SMILES:   S(Cc1ccccc1F)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C21H18FN3S/c1-13-9-18-19(10-14(13)2)25-21(24-18)15-7-8-20(23-11-15)26-12-16-5-3-4-6-17(16)22/h3-11H,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -7.57548  SlogP: 5.93954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200895  Sterimol/B1: 2.40769  Sterimol/B2: 3.62481  Sterimol/B3: 3.85999
  Sterimol/B4: 6.60715  Sterimol/L: 21.3621 
 
 Surface and Volume Properties
  Accessible surface: 640.864  Positive charged surface: 365.835  Negative charged surface: 275.029  Volume: 344.25
  Hydrophobic surface: 562.728  Hydrophilic surface: 78.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00236730
ASINEX-ZINC01329603