MMsINC Database Search


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MMsINC code: MMs00529066

Type: Ionized
Formula: C₉H₆NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1101 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.04432	SlogP: 0.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0234738	Sterimol/B1: 3.04847	Sterimol/B2: 3.05016	Sterimol/B3: 4.07634
Sterimol/B4: 4.82891	Sterimol/L: 11.8072

Surface and Volume Properties
Accessible surface: 376.929	Positive charged surface: 143.722	Negative charged surface: 227.671	Volume: 175.25
Hydrophobic surface: 202.333	Hydrophilic surface: 174.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00529065
CHEMBLOCK-ZINC01926655