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NCID-ZINC05440728

 MMsINC code: MMs02463349
Type: Neutral
Formula: C17H24N4O6S2
SMILES:   S1C2N(C(=O)C2NC(=O)CS\C(=N/CC)\NCC)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C17H24N4O6S2/c1-4-18-17(19-5-2)29-8-11(23)20-12-14(24)21-13(16(25)26)10(6-27-9(3)22)7-28-15(12)21/h12,15H,4-8H2,1-3H3,(H,18,19)(H,20,23)(H,25,26)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.533 g/mol  logS: -3.96191  SlogP: 0.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453743  Sterimol/B1: 3.91339  Sterimol/B2: 4.09006  Sterimol/B3: 4.29844
  Sterimol/B4: 6.60744  Sterimol/L: 20.8013 
 
 Surface and Volume Properties
  Accessible surface: 733.218  Positive charged surface: 458.735  Negative charged surface: 239.537  Volume: 385.875
  Hydrophobic surface: 397.461  Hydrophilic surface: 335.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02463350
NCID-ZINC05440728