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PUBCHEM-ZINC06592727

 MMsINC code: MMs03811409
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(NCC(=O)NC(CCCC)C(OC)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H26N2O5S/c1-3-4-10-19(21(25)28-2)23-20(24)15-22-29(26,27)18-13-11-17(12-14-18)16-8-6-5-7-9-16/h5-9,11-14,19,22H,3-4,10,15H2,1-2H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -5.7894  SlogP: 2.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568733  Sterimol/B1: 2.4968  Sterimol/B2: 2.91382  Sterimol/B3: 4.601
  Sterimol/B4: 11.0264  Sterimol/L: 19.9953 
 
 Surface and Volume Properties
  Accessible surface: 736.721  Positive charged surface: 437.795  Negative charged surface: 288.011  Volume: 392.125
  Hydrophobic surface: 558.815  Hydrophilic surface: 177.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.