MMsINC Database Search


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MMsINC code: MMs02235376

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(O)(=O)(=O)c1cc2cc(O)ccc2cc1

InChI:

InChI=1/C10H8O4S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/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)=30.2745 kcal/mol

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

Topological Properties
Globularity: 0.0276696	Sterimol/B1: 2.782	Sterimol/B2: 2.82359	Sterimol/B3: 2.99284
Sterimol/B4: 5.30082	Sterimol/L: 11.9248

Surface and Volume Properties
Accessible surface: 388.693	Positive charged surface: 170.788	Negative charged surface: 206.833	Volume: 182.375
Hydrophobic surface: 217.242	Hydrophilic surface: 171.451

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

MMs02235377
NCID-ZINC01576969