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CHEMDIV-ZINC04914030

 MMsINC code: MMs00965709
Type: Tautomer
Formula: C20H15F2N3S
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1Cc1ccccc1F)cncc2
InChI:   InChI=1/C20H15F2N3S/c21-16-6-3-4-14(10-16)13-26-20-24-18-8-9-23-11-19(18)25(20)12-15-5-1-2-7-17(15)22/h1-11H,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.423 g/mol  logS: -6.18935  SlogP: 5.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862642  Sterimol/B1: 3.0908  Sterimol/B2: 3.14594  Sterimol/B3: 4.07709
  Sterimol/B4: 9.06924  Sterimol/L: 15.1129 
 
 Surface and Volume Properties
  Accessible surface: 593.093  Positive charged surface: 346.959  Negative charged surface: 246.134  Volume: 332.25
  Hydrophobic surface: 525.834  Hydrophilic surface: 67.259
 
 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:


MMs00965708
CHEMDIV-ZINC04914030