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MMsINC code: MMs02368281

Type: Neutral
Formula: C₉H₁₀O₅S

SMILES:

S(Oc1ccc(cc1)C(=O)CC)(O)(=O)=O

InChI:

InChI=1/C9H10O5S/c1-2-9(10)7-3-5-8(6-4-7)14-15(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7248 kcal/mol

Physical Properties
Molecular Weight: 230.24 g/mol	logS: -2.08177	SlogP: 0.8952	Reactive groups: 0

Topological Properties
Globularity: 0.0479409	Sterimol/B1: 2.86475	Sterimol/B2: 3.06693	Sterimol/B3: 3.18346
Sterimol/B4: 4.33852	Sterimol/L: 13.9214

Surface and Volume Properties
Accessible surface: 405.748	Positive charged surface: 209.323	Negative charged surface: 196.425	Volume: 187.375
Hydrophobic surface: 220.365	Hydrophilic surface: 185.383

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02368282
NCID-ZINC01762987