MMsINC Database Search


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MMsINC code: MMs03494864

Type: Ionized
Formula: C₉H₆O₆S-2

SMILES:

S(=O)(=O)(C)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H8O6S/c1-16(14,15)7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3106 kcal/mol

Physical Properties
Molecular Weight: 242.207 g/mol	logS: -1.98527	SlogP: -2.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0912695	Sterimol/B1: 2.01487	Sterimol/B2: 4.07739	Sterimol/B3: 5.41806
Sterimol/B4: 5.41891	Sterimol/L: 10.8675

Surface and Volume Properties
Accessible surface: 392.634	Positive charged surface: 128.753	Negative charged surface: 263.881	Volume: 186.25
Hydrophobic surface: 144.926	Hydrophilic surface: 247.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03494863
PUBCHEM-ZINC06019553