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MMsINC code: MMs01533591

Type: Neutral
Formula: C₈H₇O₃S-

SMILES:

S(=O)(C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2199 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -1.9049	SlogP: -0.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0674596	Sterimol/B1: 2.29539	Sterimol/B2: 3.21126	Sterimol/B3: 3.72534
Sterimol/B4: 4.15765	Sterimol/L: 11.5712

Surface and Volume Properties
Accessible surface: 351.455	Positive charged surface: 165.785	Negative charged surface: 185.67	Volume: 159.375
Hydrophobic surface: 205.972	Hydrophilic surface: 145.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01533592
ENAMINE-ZINC04205248