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ENAMINE-ZINC03426768

 MMsINC code: MMs01435008
Type: Neutral
Formula: C17H13F3N2O2S2
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(F)c(F)c1F
InChI:   InChI=1/C17H13F3N2O2S2/c1-2-24-9-3-5-11-13(7-9)26-17(22-11)25-8-14(23)21-12-6-4-10(18)15(19)16(12)20/h3-7H,2,8H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.429 g/mol  logS: -6.95209  SlogP: 4.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741154  Sterimol/B1: 2.55766  Sterimol/B2: 2.80484  Sterimol/B3: 3.5931
  Sterimol/B4: 5.58439  Sterimol/L: 21.8393 
 
 Surface and Volume Properties
  Accessible surface: 631.729  Positive charged surface: 319.826  Negative charged surface: 311.902  Volume: 321.625
  Hydrophobic surface: 498.851  Hydrophilic surface: 132.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.