MMsINC Database Search


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MMsINC code: MMs00004793

Type: Neutral
Formula: C₈H₈O₄S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)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)=31.5523 kcal/mol

Physical Properties
Molecular Weight: 200.214 g/mol	logS: -1.49497	SlogP: 0.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0846052	Sterimol/B1: 2.09041	Sterimol/B2: 3.31937	Sterimol/B3: 4.17327
Sterimol/B4: 5.33321	Sterimol/L: 11.5654

Surface and Volume Properties
Accessible surface: 362.746	Positive charged surface: 174.624	Negative charged surface: 188.123	Volume: 165.25
Hydrophobic surface: 198.417	Hydrophilic surface: 164.329

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

MMs00004794
ACROSORGANICS-ZINC00153770