MMsINC Database Search


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MMsINC code: MMs02236972

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

S(=O)(=O)(c1ccccc1C(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.275 kcal/mol

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

Topological Properties
Globularity: 0.177731	Sterimol/B1: 2.29855	Sterimol/B2: 3.59925	Sterimol/B3: 5.37393
Sterimol/B4: 5.40042	Sterimol/L: 11.9916

Surface and Volume Properties
Accessible surface: 426.567	Positive charged surface: 210.195	Negative charged surface: 216.372	Volume: 224.25
Hydrophobic surface: 312.584	Hydrophilic surface: 113.983

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

MMs02236973
NCID-ZINC01579113