MMsINC Database Search


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MMsINC code: MMs01580076

Type: Ionized
Formula: C₉H₆O₅S-2

SMILES:

S(=O)(CC(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H8O5S/c10-8(11)5-15(14)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)/p-2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6735 kcal/mol

Physical Properties
Molecular Weight: 226.208 g/mol	logS: -2.16119	SlogP: -2.0924	Reactive groups: 0

Topological Properties
Globularity: 0.109444	Sterimol/B1: 2.38807	Sterimol/B2: 3.59367	Sterimol/B3: 3.92943
Sterimol/B4: 5.49997	Sterimol/L: 11.4858

Surface and Volume Properties
Accessible surface: 382.094	Positive charged surface: 143.339	Negative charged surface: 238.755	Volume: 180
Hydrophobic surface: 174.389	Hydrophilic surface: 207.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01580075
ENAMINE-ZINC05059741