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MMsINC code: MMs03538716

Type: Ionized
Formula: C₁₆H₁₀N₃O₆S-

SMILES:

S(=O)(=O)([O-])c1cc2c(ccc(O)c2N=Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H11N3O6S/c20-15-8-2-10-1-7-13(26(23,24)25)9-14(10)16(15)18-17-11-3-5-12(6-4-11)19(21)22/h1-9,20H,(H,23,24,25)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1224 kcal/mol

Physical Properties
Molecular Weight: 372.337 g/mol	logS: -5.70543	SlogP: 3.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0105794	Sterimol/B1: 2.57634	Sterimol/B2: 3.46207	Sterimol/B3: 5.7084
Sterimol/B4: 5.94881	Sterimol/L: 16.0106

Surface and Volume Properties
Accessible surface: 550.85	Positive charged surface: 175.66	Negative charged surface: 365.308	Volume: 296.875
Hydrophobic surface: 328.456	Hydrophilic surface: 222.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03538715
PUBCHEM-ZINC06092581