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CHEMBRIDGE-ZINC01177338

 MMsINC code: MMs00680858
Type: Neutral
Formula: C17H14F2N2O2S2
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C17H14F2N2O2S2/c1-2-23-11-4-6-14-15(8-11)25-17(21-14)24-9-16(22)20-13-5-3-10(18)7-12(13)19/h3-8H,2,9H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.439 g/mol  logS: -6.65711  SlogP: 4.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730889  Sterimol/B1: 2.55682  Sterimol/B2: 2.78669  Sterimol/B3: 3.61177
  Sterimol/B4: 5.57824  Sterimol/L: 21.8404 
 
 Surface and Volume Properties
  Accessible surface: 622.644  Positive charged surface: 325.996  Negative charged surface: 296.648  Volume: 319.125
  Hydrophobic surface: 493.266  Hydrophilic surface: 129.378
 
 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.