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MMsINC code: MMs02285384

Type: Ionized
Formula: C₉H₆O₆S-2

SMILES:

S(Oc1ccc(cc1)\C=C\C(=O)[O-])(=O)(=O)[O-]

InChI:

InChI=1/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/p-2/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9284 kcal/mol

Physical Properties
Molecular Weight: 242.207 g/mol	logS: -2.37492	SlogP: -0.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0192834	Sterimol/B1: 2.48296	Sterimol/B2: 2.8354	Sterimol/B3: 3.22654
Sterimol/B4: 4.92815	Sterimol/L: 14.6495

Surface and Volume Properties
Accessible surface: 413.348	Positive charged surface: 132.478	Negative charged surface: 280.87	Volume: 186.875
Hydrophobic surface: 172.734	Hydrophilic surface: 240.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 5	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:

MMs02285383
NCID-ZINC01644134