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NCID-ZINC05440735

 MMsINC code: MMs02463353
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)=73.9183 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: 0.0435307  Sterimol/B1: 2.47756  Sterimol/B2: 4.02917  Sterimol/B3: 4.46997
  Sterimol/B4: 7.49229  Sterimol/L: 22.3218 
 
 Surface and Volume Properties
  Accessible surface: 744.344  Positive charged surface: 464.693  Negative charged surface: 252.905  Volume: 387.5
  Hydrophobic surface: 392.155  Hydrophilic surface: 352.189
 
 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


MMs02463354
NCID-ZINC05440735