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PUBCHEM-ZINC05138000

 MMsINC code: MMs03210015
Type: Ionized
Formula: C18H15N4O5S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc(N)cc2)c(O)c1N=Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H16N4O5S/c1-10(23)20-13-4-6-14(7-5-13)21-22-17-16(28(25,26)27)8-11-2-3-12(19)9-15(11)18(17)24/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27)/p-1/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.407 g/mol  logS: -4.84553  SlogP: 3.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794941  Sterimol/B1: 2.86624  Sterimol/B2: 3.22657  Sterimol/B3: 4.35152
  Sterimol/B4: 6.81305  Sterimol/L: 19.6852 
 
 Surface and Volume Properties
  Accessible surface: 619.226  Positive charged surface: 297.589  Negative charged surface: 311.06  Volume: 338.625
  Hydrophobic surface: 381.267  Hydrophilic surface: 237.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03210014
PUBCHEM-ZINC05138000