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ENAMINE-ZINC03336913

 MMsINC code: MMs01380454
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1
InChI:   InChI=1/C21H25N3O5S/c1-13(2)19(23-20(26)18-8-6-5-7-14(18)3)21(27)22-16-9-11-17(12-10-16)30(28,29)24-15(4)25/h5-13,19H,1-4H3,(H,22,27)(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -5.16465  SlogP: 2.21292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769185  Sterimol/B1: 2.80042  Sterimol/B2: 4.78709  Sterimol/B3: 5.821
  Sterimol/B4: 6.23276  Sterimol/L: 18.4222 
 
 Surface and Volume Properties
  Accessible surface: 696.342  Positive charged surface: 392.552  Negative charged surface: 303.79  Volume: 392.25
  Hydrophobic surface: 509.093  Hydrophilic surface: 187.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.