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MMsINC code: MMs00927723

Type: Neutral
Formula: C₁₀H₁₀O₅S

SMILES:

S(=O)(CCC(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C10H10O5S/c11-9(12)5-6-16(15)8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4297 kcal/mol

Physical Properties
Molecular Weight: 242.251 g/mol	logS: -1.52221	SlogP: 0.9671	Reactive groups: 0

Topological Properties
Globularity: 0.0892314	Sterimol/B1: 2.88901	Sterimol/B2: 3.60297	Sterimol/B3: 4.38382
Sterimol/B4: 5.90985	Sterimol/L: 13.2394

Surface and Volume Properties
Accessible surface: 427.255	Positive charged surface: 244.185	Negative charged surface: 183.07	Volume: 201.5
Hydrophobic surface: 209.894	Hydrophilic surface: 217.361

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00927724
CHEMDIV-ZINC04117733