MMsINC Database Search


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MMsINC code: MMs00109935

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9196 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.31883	SlogP: 2.2176	Reactive groups: 0

Topological Properties
Globularity: 0.138707	Sterimol/B1: 2.25258	Sterimol/B2: 3.584	Sterimol/B3: 4.04696
Sterimol/B4: 5.83063	Sterimol/L: 13.5458

Surface and Volume Properties
Accessible surface: 450.516	Positive charged surface: 204.415	Negative charged surface: 246.101	Volume: 224.75
Hydrophobic surface: 296.069	Hydrophilic surface: 154.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00109936
ASINEX-ZINC00289040