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PUBCHEM-ZINC00745956

 MMsINC code: MMs02736441
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)=95.0588 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: 0.071628  Sterimol/B1: 2.34076  Sterimol/B2: 3.77963  Sterimol/B3: 5.30444
  Sterimol/B4: 7.06654  Sterimol/L: 16.3843 
 
 Surface and Volume Properties
  Accessible surface: 615.284  Positive charged surface: 427.037  Negative charged surface: 188.248  Volume: 357.875
  Hydrophobic surface: 512.926  Hydrophilic surface: 102.358
 
 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.