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MMsINC code: MMs03538715

Type: Neutral
Formula: C₁₆H₁₁N₃O₆S

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)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4963 kcal/mol

Physical Properties
Molecular Weight: 373.345 g/mol	logS: -5.63391	SlogP: 3.55	Reactive groups: 0

Topological Properties
Globularity: 0.00951963	Sterimol/B1: 2.60898	Sterimol/B2: 2.98744	Sterimol/B3: 5.30679
Sterimol/B4: 6.65045	Sterimol/L: 16.175

Surface and Volume Properties
Accessible surface: 572.331	Positive charged surface: 223.437	Negative charged surface: 337.822	Volume: 299.625
Hydrophobic surface: 334.442	Hydrophilic surface: 237.889

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03538716
PUBCHEM-ZINC06092581