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MMsINC code: MMs03522824

Type: Neutral
Formula: C₁₄H₁₄O₇S₂

SMILES:

S(O)(=O)(=O)c1cc(cc(Oc2cc(cc(S(O)(=O)=O)c2)C)c1)C

InChI:

InChI=1/C14H14O7S2/c1-9-3-11(7-13(5-9)22(15,16)17)21-12-4-10(2)6-14(8-12)23(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4503 kcal/mol

Physical Properties
Molecular Weight: 358.391 g/mol	logS: -4.21557	SlogP: 1.45774	Reactive groups: 0

Topological Properties
Globularity: 0.173227	Sterimol/B1: 1.969	Sterimol/B2: 5.08558	Sterimol/B3: 5.1331
Sterimol/B4: 7.0562	Sterimol/L: 14.7916

Surface and Volume Properties
Accessible surface: 565.19	Positive charged surface: 257.496	Negative charged surface: 307.694	Volume: 284.5
Hydrophobic surface: 323.409	Hydrophilic surface: 241.781

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03522825
PUBCHEM-ZINC06069934