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MMsINC code: MMs02253410

Type: Neutral
Formula: C₁₃H₁₀O₅S

SMILES:

S(Oc1ccc(cc1)C(O)=O)(=O)(=O)c1ccccc1

InChI:

InChI=1/C13H10O5S/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6959 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -3.45161	SlogP: 2.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0736401	Sterimol/B1: 2.43715	Sterimol/B2: 3.10928	Sterimol/B3: 3.328
Sterimol/B4: 6.78616	Sterimol/L: 13.3277

Surface and Volume Properties
Accessible surface: 451.249	Positive charged surface: 213.65	Negative charged surface: 237.598	Volume: 232.25
Hydrophobic surface: 284.232	Hydrophilic surface: 167.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02253411
NCID-ZINC01600223