MMsINC Database Search


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MMsINC code: MMs03078077

Type: Ionized
Formula: C₁₀H₇N₂O₄S-

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)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5861 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -3.19733	SlogP: 2.11197	Reactive groups: 0

Topological Properties
Globularity: 0.0304467	Sterimol/B1: 2.65735	Sterimol/B2: 3.4361	Sterimol/B3: 4.85168
Sterimol/B4: 6.12374	Sterimol/L: 10.8871

Surface and Volume Properties
Accessible surface: 395.72	Positive charged surface: 148.257	Negative charged surface: 237.726	Volume: 195.875
Hydrophobic surface: 204.597	Hydrophilic surface: 191.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03078076
PUBCHEM-ZINC03861625