MMsINC Database Search


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MMsINC code: MMs03356502

Type: Ionized
Formula: C₁₁H₇O₆S-3

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H10O6S/c12-9(13)5-8(11(16)17)18-7-3-1-6(2-4-7)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)/p-3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4473 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -3.03063	SlogP: -2.5993	Reactive groups: 0

Topological Properties
Globularity: 0.0917933	Sterimol/B1: 3.07036	Sterimol/B2: 3.22563	Sterimol/B3: 4.73574
Sterimol/B4: 5.67748	Sterimol/L: 13.1271

Surface and Volume Properties
Accessible surface: 443.186	Positive charged surface: 154.123	Negative charged surface: 289.062	Volume: 214.5
Hydrophobic surface: 160.577	Hydrophilic surface: 282.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 0
Chiral centers: 1

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:

MMs03356501
PUBCHEM-ZINC05714959