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MMsINC code: MMs03524346

Type: Neutral
Formula: C₁₁H₁₀O₄S

SMILES:

S(Oc1c2cc(ccc2ccc1)C)(O)(=O)=O

InChI:

InChI=1/C11H10O4S/c1-8-5-6-9-3-2-4-11(10(9)7-8)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7538 kcal/mol

Physical Properties
Molecular Weight: 238.263 g/mol	logS: -3.91953	SlogP: 1.76412	Reactive groups: 0

Topological Properties
Globularity: 0.0767333	Sterimol/B1: 2.49691	Sterimol/B2: 3.21077	Sterimol/B3: 4.54005
Sterimol/B4: 5.95176	Sterimol/L: 10.6544

Surface and Volume Properties
Accessible surface: 407.539	Positive charged surface: 195.524	Negative charged surface: 202.641	Volume: 198.25
Hydrophobic surface: 286.324	Hydrophilic surface: 121.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03524347
PUBCHEM-ZINC06071526