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PUBCHEM-ZINC00745955

 MMsINC code: MMs02736440
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H28N2O2S/c1-2-9-18-22(20(24)15-10-5-3-6-11-15)17(14-25-18)19(23)21-16-12-7-4-8-13-16/h3,5-6,10-11,16-18H,2,4,7-9,12-14H2,1H3,(H,21,23)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -5.13438  SlogP: 3.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468583  Sterimol/B1: 2.37328  Sterimol/B2: 3.86784  Sterimol/B3: 4.77962
  Sterimol/B4: 7.6155  Sterimol/L: 16.8798 
 
 Surface and Volume Properties
  Accessible surface: 609.623  Positive charged surface: 418.358  Negative charged surface: 191.266  Volume: 354.375
  Hydrophobic surface: 508.669  Hydrophilic surface: 100.954
 
 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.