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COMGENEX-ZINC04733036

 MMsINC code: MMs01156047
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(ccc2)C)C1c1cc(F)ccc1)C(=O)NCCCC
InChI:   InChI=1/C22H25FN2O2S/c1-3-4-11-24-20(26)19-14-28-22(17-9-6-10-18(23)13-17)25(19)21(27)16-8-5-7-15(2)12-16/h5-10,12-13,19,22H,3-4,11,14H2,1-2H3,(H,24,26)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -6.20004  SlogP: 4.40232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14307  Sterimol/B1: 3.7224  Sterimol/B2: 4.79004  Sterimol/B3: 6.42293
  Sterimol/B4: 6.58815  Sterimol/L: 17.8116 
 
 Surface and Volume Properties
  Accessible surface: 649.846  Positive charged surface: 418.613  Negative charged surface: 231.233  Volume: 376.75
  Hydrophobic surface: 541.05  Hydrophilic surface: 108.796
 
 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.