MMsINC Database Search


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MMsINC code: MMs00529065

Type: Neutral
Formula: C₉H₇NO₄S

SMILES:

S(O)(=O)(=O)c1nc2c(cc1)cccc2O

InChI:

InChI=1/C9H7NO4S/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14/h1-5,11H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4958 kcal/mol

Physical Properties
Molecular Weight: 225.224 g/mol	logS: -1.9728	SlogP: 0.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0257535	Sterimol/B1: 2.49872	Sterimol/B2: 3.35955	Sterimol/B3: 4.28459
Sterimol/B4: 4.71134	Sterimol/L: 11.6508

Surface and Volume Properties
Accessible surface: 388.275	Positive charged surface: 181.59	Negative charged surface: 201.15	Volume: 176.75
Hydrophobic surface: 196.176	Hydrophilic surface: 192.099

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00529066
CHEMBLOCK-ZINC01926655