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MMsINC code: MMs02408411

Type: Ionized
Formula: C₁₆H₁₀N₃O₆S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccc([N+](=O)[O-])cc1)c(O)cc
2

InChI:

InChI=1/C16H11N3O6S/c20-15-8-1-10-9-13(26(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)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)=86.594 kcal/mol

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

Topological Properties
Globularity: 0.0225264	Sterimol/B1: 3.05317	Sterimol/B2: 3.25183	Sterimol/B3: 4.61518
Sterimol/B4: 6.70774	Sterimol/L: 17.0511

Surface and Volume Properties
Accessible surface: 554.644	Positive charged surface: 182.641	Negative charged surface: 363.141	Volume: 298.5
Hydrophobic surface: 327.293	Hydrophilic surface: 227.351

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

search links for this molecule:

Parent related molecule:

MMs02408410
NCID-ZINC04804129