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COMGENEX-ZINC06739857

 MMsINC code: MMs01198715
Type: Neutral
Formula: C20H29FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NCCCCCC
InChI:   InChI=1/C20H29FN2O2S/c1-4-5-6-7-12-22-18(24)17-13-26-20(14(2)3)23(17)19(25)15-8-10-16(21)11-9-15/h8-11,14,17,20H,4-7,12-13H2,1-3H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -5.71941  SlogP: 4.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484607  Sterimol/B1: 3.33608  Sterimol/B2: 4.50517  Sterimol/B3: 4.8464
  Sterimol/B4: 5.61372  Sterimol/L: 19.3538 
 
 Surface and Volume Properties
  Accessible surface: 659.704  Positive charged surface: 438.814  Negative charged surface: 220.89  Volume: 370.75
  Hydrophobic surface: 524.702  Hydrophilic surface: 135.002
 
 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.