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APOLLO-ZINC02525207

 MMsINC code: MMs00052644
Type: Neutral
Formula: C12H11F4N2S+
SMILES:   S(CC[NH3+])c1cc(nc2c1cc(F)cc2)C(F)(F)F
InChI:   InChI=1/C12H10F4N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.292 g/mol  logS: -4.16624  SlogP: 3.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711112  Sterimol/B1: 2.45583  Sterimol/B2: 2.7336  Sterimol/B3: 4.03596
  Sterimol/B4: 8.60609  Sterimol/L: 12.3873 
 
 Surface and Volume Properties
  Accessible surface: 474.157  Positive charged surface: 239.175  Negative charged surface: 230.748  Volume: 233.125
  Hydrophobic surface: 242.149  Hydrophilic surface: 232.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00052645
APOLLO-ZINC02525207