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PUBCHEM-ZINC04509205

 MMsINC code: MMs03126848
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccoc1)C(=O)NCCCCCC
InChI:   InChI=1/C22H28N2O3S/c1-3-4-5-6-12-23-20(25)19-15-28-22(18-11-13-27-14-18)24(19)21(26)17-9-7-16(2)8-10-17/h7-11,13-14,19,22H,3-6,12,15H2,1-2H3,(H,23,25)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -6.53415  SlogP: 4.63642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757211  Sterimol/B1: 3.601  Sterimol/B2: 4.28085  Sterimol/B3: 5.19151
  Sterimol/B4: 6.65035  Sterimol/L: 20.9894 
 
 Surface and Volume Properties
  Accessible surface: 691.842  Positive charged surface: 446.005  Negative charged surface: 245.836  Volume: 391.125
  Hydrophobic surface: 568.958  Hydrophilic surface: 122.884
 
 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.