MMsINC Database Search


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MMsINC code: MMs02329984

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(O)(=O)(=O)c1c2cc(O)ccc2ccc1

InChI:

InChI=1/C10H8O4S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6,11H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7115 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.95088	SlogP: 1.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0325463	Sterimol/B1: 2.34585	Sterimol/B2: 2.43553	Sterimol/B3: 3.40456
Sterimol/B4: 6.69867	Sterimol/L: 10.9245

Surface and Volume Properties
Accessible surface: 383.961	Positive charged surface: 172.258	Negative charged surface: 200.632	Volume: 180.75
Hydrophobic surface: 219.514	Hydrophilic surface: 164.447

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

MMs02329985
NCID-ZINC01700211