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COMGENEX-ZINC04926532

 MMsINC code: MMs01170098
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H28N2O2S/c1-14(2)19(24)22-17(18(23)21-16-11-7-4-8-12-16)13-25-20(22)15-9-5-3-6-10-15/h3,5-6,9-10,14,16-17,20H,4,7-8,11-13H2,1-2H3,(H,21,23)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -4.50108  SlogP: 3.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269024  Sterimol/B1: 2.05747  Sterimol/B2: 3.0839  Sterimol/B3: 7.60767
  Sterimol/B4: 8.68284  Sterimol/L: 13.6107 
 
 Surface and Volume Properties
  Accessible surface: 606.303  Positive charged surface: 411.285  Negative charged surface: 195.018  Volume: 357.5
  Hydrophobic surface: 500.084  Hydrophilic surface: 106.219
 
 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.