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MMsINC code: MMs02177984

Type: Ionized
Formula: C₁₆H₁₁N₄O₅S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2c3c(cccc3[N+](=O)[O-])c(N)cc2)cc1

InChI:

InChI=1/C16H12N4O5S/c17-13-8-9-14(16-12(13)2-1-3-15(16)20(21)22)19-18-10-4-6-11(7-5-10)26(23,24)25/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)=99.3801 kcal/mol

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

Topological Properties
Globularity: 0.0288223	Sterimol/B1: 2.87506	Sterimol/B2: 3.20255	Sterimol/B3: 3.55075
Sterimol/B4: 7.30021	Sterimol/L: 16.3339

Surface and Volume Properties
Accessible surface: 558.172	Positive charged surface: 216.496	Negative charged surface: 331.276	Volume: 303.25
Hydrophobic surface: 332.972	Hydrophilic surface: 225.2

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

search links for this molecule:

Parent related molecule:

MMs02177983
MDPI-ZINC03844717