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COMGENEX-ZINC06833162

 MMsINC code: MMs01212432
Type: Neutral
Formula: C17H23FN2O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC)C1c1cc(F)ccc1
InChI:   InChI=1/C17H23FN2O2S/c1-4-19-16(22)14(8-11(2)3)20-15(21)10-23-17(20)12-6-5-7-13(18)9-12/h5-7,9,11,14,17H,4,8,10H2,1-3H3,(H,19,22)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -4.80065  SlogP: 3.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449702  Sterimol/B1: 3.94192  Sterimol/B2: 5.75171  Sterimol/B3: 6.06748
  Sterimol/B4: 6.72534  Sterimol/L: 12.408 
 
 Surface and Volume Properties
  Accessible surface: 558.634  Positive charged surface: 343.143  Negative charged surface: 215.491  Volume: 321.75
  Hydrophobic surface: 417.998  Hydrophilic surface: 140.636
 
 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.