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MMsINC code: MMs02389637

Type: Ionized
Formula: C₁₆H₁₁N₄O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(N)c2c1cccc2

InChI:

InChI=1/C16H12N4O5S/c17-16-13-4-2-1-3-12(13)15(26(23,24)25)9-14(16)19-18-10-5-7-11(8-6-10)20(21)22/h1-9H,17H2,(H,23,24,25)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.727 kcal/mol

Physical Properties
Molecular Weight: 371.353 g/mol	logS: -5.78826	SlogP: 3.6497	Reactive groups: 0

Topological Properties
Globularity: 0.0478859	Sterimol/B1: 3.64929	Sterimol/B2: 3.822	Sterimol/B3: 4.24272
Sterimol/B4: 6.12041	Sterimol/L: 17.828

Surface and Volume Properties
Accessible surface: 568.002	Positive charged surface: 222.519	Negative charged surface: 337.22	Volume: 300.125
Hydrophobic surface: 331.437	Hydrophilic surface: 236.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02389636
NCID-ZINC04523146