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ENAMINE-ZINC03480370

 MMsINC code: MMs01465736
Type: Neutral
Formula: C27H30N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1)cccc2)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C27H30N2O3S/c1-18-14-19(2)21(4)26(20(18)3)33(31,32)29-17-24-13-9-8-12-23(24)15-25(29)27(30)28-16-22-10-6-5-7-11-22/h5-14,25H,15-17H2,1-4H3,(H,28,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.614 g/mol  logS: -6.45946  SlogP: 4.88505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214831  Sterimol/B1: 3.03855  Sterimol/B2: 3.08856  Sterimol/B3: 6.69693
  Sterimol/B4: 8.16502  Sterimol/L: 16.4413 
 
 Surface and Volume Properties
  Accessible surface: 654.925  Positive charged surface: 376.011  Negative charged surface: 278.913  Volume: 439.375
  Hydrophobic surface: 593.89  Hydrophilic surface: 61.035
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.