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PUBCHEM-ZINC00665950

 MMsINC code: MMs02723391
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C26H28N2O3S/c1-20(22-7-3-2-4-8-22)27-32(30,31)25-14-11-21(12-15-25)13-16-26(29)28-18-17-23-9-5-6-10-24(23)19-28/h2-12,14-15,20,27H,13,16-19H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -5.25327  SlogP: 4.60544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346797  Sterimol/B1: 3.06856  Sterimol/B2: 3.4953  Sterimol/B3: 4.1342
  Sterimol/B4: 6.24628  Sterimol/L: 23.0894 
 
 Surface and Volume Properties
  Accessible surface: 752.892  Positive charged surface: 433.256  Negative charged surface: 319.636  Volume: 431.875
  Hydrophobic surface: 629.583  Hydrophilic surface: 123.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.