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PUBCHEM-ZINC00964321

 MMsINC code: MMs02745642
Type: Neutral
Formula: C22H31FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCC(C)C
InChI:   InChI=1/C22H31FN2O2S/c1-15(2)11-12-24-20(26)19-14-28-22(16-7-4-3-5-8-16)25(19)21(27)17-9-6-10-18(23)13-17/h6,9-10,13,15-16,19,22H,3-5,7-8,11-12,14H2,1-2H3,(H,24,26)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.64781  SlogP: 4.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101054  Sterimol/B1: 4.30487  Sterimol/B2: 4.3174  Sterimol/B3: 4.97051
  Sterimol/B4: 5.59651  Sterimol/L: 17.4118 
 
 Surface and Volume Properties
  Accessible surface: 656.421  Positive charged surface: 437.816  Negative charged surface: 218.605  Volume: 395
  Hydrophobic surface: 534.282  Hydrophilic surface: 122.139
 
 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.