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IBS-ZINC02303520

 MMsINC code: MMs01827959
Type: Neutral
Formula: C20H12F3N4S+
SMILES:   s1cccc1-c1[nH+]c2nc3c(nc2n1-c1cc(ccc1)C(F)(F)F)cccc3
InChI:   InChI=1/C20H11F3N4S/c21-20(22,23)12-5-3-6-13(11-12)27-18(16-9-4-10-28-16)26-17-19(27)25-15-8-2-1-7-14(15)24-17/h1-11H/p+1

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Potential Energy
Epot(MMFF94)=83.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.404 g/mol  logS: -8.63614  SlogP: 5.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500799  Sterimol/B1: 3.19666  Sterimol/B2: 3.83257  Sterimol/B3: 4.5052
  Sterimol/B4: 8.09441  Sterimol/L: 15.3418 
 
 Surface and Volume Properties
  Accessible surface: 592.603  Positive charged surface: 266.948  Negative charged surface: 325.655  Volume: 333.875
  Hydrophobic surface: 411.419  Hydrophilic surface: 181.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01827960
IBS-ZINC02303520