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PHARMEK-ZINC01875567

 MMsINC code: MMs02623706
Type: Neutral
Formula: C16H25N5O5S
SMILES:   S(=O)(=O)(NC(C(=O)NC(CCCNC(N)=N)C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C16H25N5O5S/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.13153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.472 g/mol  logS: -2.91648  SlogP: -0.50551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065458  Sterimol/B1: 3.07073  Sterimol/B2: 3.31012  Sterimol/B3: 4.53147
  Sterimol/B4: 9.57928  Sterimol/L: 16.9767 
 
 Surface and Volume Properties
  Accessible surface: 678.215  Positive charged surface: 411.792  Negative charged surface: 266.423  Volume: 355.75
  Hydrophobic surface: 317.451  Hydrophilic surface: 360.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.