MMsINC Database Search


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MMsINC code: MMs03078076

Type: Neutral
Formula: C₁₀H₈N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=N)c2c1cccc2

InChI:

InChI=1/C10H8N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5,11,13H,(H,14,15,16)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7508 kcal/mol

Physical Properties
Molecular Weight: 252.25 g/mol	logS: -3.12581	SlogP: 1.88887	Reactive groups: 0

Topological Properties
Globularity: 0.0301119	Sterimol/B1: 2.26684	Sterimol/B2: 3.35867	Sterimol/B3: 3.50048
Sterimol/B4: 6.82778	Sterimol/L: 11.4584

Surface and Volume Properties
Accessible surface: 406.429	Positive charged surface: 187.979	Negative charged surface: 207.379	Volume: 196.625
Hydrophobic surface: 204.099	Hydrophilic surface: 202.33

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03078077
PUBCHEM-ZINC03861625