MMsINC Database Search


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MMsINC code: MMs00016262

Type: Ionized
Formula: C₁₄H₇O₇S-

SMILES:

S(=O)(=O)([O-])c1cc2c(c(O)c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8116 kcal/mol

Physical Properties
Molecular Weight: 319.269 g/mol	logS: -3.28269	SlogP: 0.7773	Reactive groups: 0

Topological Properties
Globularity: 0.00990399	Sterimol/B1: 3.04997	Sterimol/B2: 3.05008	Sterimol/B3: 3.42396
Sterimol/B4: 5.72958	Sterimol/L: 14.2238

Surface and Volume Properties
Accessible surface: 457.375	Positive charged surface: 185.002	Negative charged surface: 272.373	Volume: 239.75
Hydrophobic surface: 222.583	Hydrophilic surface: 234.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00016261
ACROSORGANICS-ZINC03875857