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NCID-ZINC05596497

 MMsINC code: MMs02478556
Type: Ionized
Formula: C21H17N6O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC2=NN=C(\C=C\c3c4c(ccc3O)cccc4)C(=O
)N2N)cc1
InChI:   InChI=1/C21H18N6O4S/c22-27-20(29)18(11-10-17-16-4-2-1-3-13(16)5-12-19(17)28)25-26-21(27)24-14-6-8-15(9-7-14)32(23,30)31/h1-12H,22H2,(H4,23,24,25,26,28,29,30,31)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.471 g/mol  logS: -6.61773  SlogP: 2.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069676  Sterimol/B1: 2.69618  Sterimol/B2: 3.33284  Sterimol/B3: 7.03471
  Sterimol/B4: 7.14321  Sterimol/L: 20.9885 
 
 Surface and Volume Properties
  Accessible surface: 711.206  Positive charged surface: 347.952  Negative charged surface: 353.711  Volume: 387.75
  Hydrophobic surface: 420.799  Hydrophilic surface: 290.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02478555
NCID-ZINC05596497