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ENAMINE-ZINC03419630

 MMsINC code: MMs01431126
Type: Neutral
Formula: C17H17F2NO2S
SMILES:   s1c2CCC(Cc2cc1C(=O)Nc1ccc(OC(F)F)cc1)C
InChI:   InChI=1/C17H17F2NO2S/c1-10-2-7-14-11(8-10)9-15(23-14)16(21)20-12-3-5-13(6-4-12)22-17(18)19/h3-6,9-10,17H,2,7-8H2,1H3,(H,20,21)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.39 g/mol  logS: -4.89982  SlogP: 5.14644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199761  Sterimol/B1: 2.74657  Sterimol/B2: 3.06069  Sterimol/B3: 3.52267
  Sterimol/B4: 4.87871  Sterimol/L: 19.4271 
 
 Surface and Volume Properties
  Accessible surface: 563.72  Positive charged surface: 326.287  Negative charged surface: 237.433  Volume: 296.5
  Hydrophobic surface: 413.363  Hydrophilic surface: 150.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.