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ASINEX-ZINC00850346

 MMsINC code: MMs00192158
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/b20-18+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -2.88988  SlogP: 2.22107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172413  Sterimol/B1: 4.40728  Sterimol/B2: 4.88801  Sterimol/B3: 4.90425
  Sterimol/B4: 4.91716  Sterimol/L: 15.3583 
 
 Surface and Volume Properties
  Accessible surface: 596.582  Positive charged surface: 393.257  Negative charged surface: 203.325  Volume: 341.375
  Hydrophobic surface: 439.864  Hydrophilic surface: 156.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00192159
ASINEX-ZINC00850346