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PHARMEK-ZINC01774960

 MMsINC code: MMs02621864
Type: Ionized
Formula: C24H29N2O4S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+]2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O4S/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-15-31-19)23(28)24(29)26(21)10-9-25-11-13-30-14-12-25/h3-8,15-16,20-21H,9-14H2,1-2H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.572 g/mol  logS: -5.23695  SlogP: 1.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899034  Sterimol/B1: 2.41358  Sterimol/B2: 3.77247  Sterimol/B3: 4.64766
  Sterimol/B4: 12.975  Sterimol/L: 16.8213 
 
 Surface and Volume Properties
  Accessible surface: 745.403  Positive charged surface: 469.096  Negative charged surface: 276.307  Volume: 427.375
  Hydrophobic surface: 577.048  Hydrophilic surface: 168.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02621859
PHARMEK-ZINC01774960