MMsINC Database Search


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MMsINC code: MMs00012241

Type: Ionized
Formula: C₈H₆NO₄S-

SMILES:

S(Oc1c2c([nH]c1)cccc2)(=O)(=O)[O-]

InChI:

InChI=1/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8956 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -1.92915	SlogP: 1.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0297075	Sterimol/B1: 2.56194	Sterimol/B2: 3.04139	Sterimol/B3: 3.04228
Sterimol/B4: 6.5115	Sterimol/L: 11.5463

Surface and Volume Properties
Accessible surface: 360.159	Positive charged surface: 138.859	Negative charged surface: 216.168	Volume: 165.25
Hydrophobic surface: 187.141	Hydrophilic surface: 173.018

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

MMs00012240
ACROSORGANICS-ZINC01997119