MMsINC Database Search


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MMsINC code: MMs02340953

Type: Neutral
Formula: C₈H₈O₄S₂

SMILES:

S(S(=O)(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C8H8O4S2/c1-14(11,12)13-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3653 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -2.59877	SlogP: 1.4365	Reactive groups: 0

Topological Properties
Globularity: 0.105313	Sterimol/B1: 2.43582	Sterimol/B2: 4.23694	Sterimol/B3: 4.42817
Sterimol/B4: 5.27827	Sterimol/L: 9.8689

Surface and Volume Properties
Accessible surface: 375.093	Positive charged surface: 174.582	Negative charged surface: 200.511	Volume: 183.375
Hydrophobic surface: 206.651	Hydrophilic surface: 168.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02340954
NCID-ZINC01714921