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CHEMDIV-ZINC04914063

 MMsINC code: MMs00965714
Type: Neutral
Formula: C20H16F2N3S+
SMILES:   S(Cc1cc(F)ccc1)c1[nH+]c2c(n1Cc1cc(F)ccc1)cncc2
InChI:   InChI=1/C20H15F2N3S/c21-16-5-1-3-14(9-16)12-25-19-11-23-8-7-18(19)24-20(25)26-13-15-4-2-6-17(22)10-15/h1-11H,12-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.431 g/mol  logS: -6.16496  SlogP: 5.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094002  Sterimol/B1: 2.26897  Sterimol/B2: 3.75287  Sterimol/B3: 4.59079
  Sterimol/B4: 8.3047  Sterimol/L: 15.8699 
 
 Surface and Volume Properties
  Accessible surface: 571.019  Positive charged surface: 333.488  Negative charged surface: 237.531  Volume: 336.75
  Hydrophobic surface: 457.593  Hydrophilic surface: 113.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00965715
CHEMDIV-ZINC04914063