MMsINC Database Search


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MMsINC code: MMs00016261

Type: Neutral
Formula: C₁₄H₈O₇S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6628 kcal/mol

Physical Properties
Molecular Weight: 320.277 g/mol	logS: -3.21117	SlogP: 0.5542	Reactive groups: 0

Topological Properties
Globularity: 0.0126498	Sterimol/B1: 2.42193	Sterimol/B2: 3.41645	Sterimol/B3: 3.43975
Sterimol/B4: 5.65688	Sterimol/L: 14.684

Surface and Volume Properties
Accessible surface: 465.202	Positive charged surface: 225.144	Negative charged surface: 240.058	Volume: 244.5
Hydrophobic surface: 210.516	Hydrophilic surface: 254.686

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00016262
ACROSORGANICS-ZINC03875857