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PUBCHEM-ZINC04457399

 MMsINC code: MMs03121975
Type: Neutral
Formula: C21H22F2N2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1c1ccc(F)cc1)C(=O)NCCCC
InChI:   InChI=1/C21H22F2N2O2S/c1-2-3-11-24-19(26)18-13-28-21(14-7-9-16(22)10-8-14)25(18)20(27)15-5-4-6-17(23)12-15/h4-10,12,18,21H,2-3,11,13H2,1H3,(H,24,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.481 g/mol  logS: -6.0211  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172566  Sterimol/B1: 3.28285  Sterimol/B2: 4.47926  Sterimol/B3: 5.18436
  Sterimol/B4: 6.79886  Sterimol/L: 16.6021 
 
 Surface and Volume Properties
  Accessible surface: 625.877  Positive charged surface: 383.753  Negative charged surface: 242.123  Volume: 364.5
  Hydrophobic surface: 514.716  Hydrophilic surface: 111.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.