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COMGENEX-ZINC04457585

 MMsINC code: MMs01140163
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-3-5-6-11-21-18(24)16-13-25-19(22(16)17(23)8-4-2)14-9-7-10-15(20)12-14/h7,9-10,12,16,19H,3-6,8,11,13H2,1-2H3,(H,21,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -5.19779  SlogP: 3.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12016  Sterimol/B1: 2.97772  Sterimol/B2: 4.99549  Sterimol/B3: 5.59742
  Sterimol/B4: 6.29956  Sterimol/L: 18.2241 
 
 Surface and Volume Properties
  Accessible surface: 652.163  Positive charged surface: 439.448  Negative charged surface: 212.715  Volume: 358.375
  Hydrophobic surface: 526.576  Hydrophilic surface: 125.587
 
 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.