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PUBCHEM-ZINC00964091

 MMsINC code: MMs02745576
Type: Neutral
Formula: C23H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H32N2O2S/c26-21(24-19-14-8-3-9-15-19)20-16-28-23(18-12-6-2-7-13-18)25(20)22(27)17-10-4-1-5-11-17/h1,4-5,10-11,18-20,23H,2-3,6-9,12-16H2,(H,24,26)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.587 g/mol  logS: -6.26455  SlogP: 4.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179809  Sterimol/B1: 2.097  Sterimol/B2: 3.92822  Sterimol/B3: 5.73252
  Sterimol/B4: 8.55011  Sterimol/L: 15.9788 
 
 Surface and Volume Properties
  Accessible surface: 625.792  Positive charged surface: 464.407  Negative charged surface: 161.385  Volume: 397.125
  Hydrophobic surface: 560.745  Hydrophilic surface: 65.047
 
 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.