MMsINC Database Search


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MMsINC code: MMs01534907

Type: Neutral
Formula: C₁₁H₁₂O₄S₂

SMILES:

S(c1ccccc1C(O)=O)C1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8052 kcal/mol

Physical Properties
Molecular Weight: 272.345 g/mol	logS: -2.83746	SlogP: 1.664	Reactive groups: 0

Topological Properties
Globularity: 0.0725981	Sterimol/B1: 2.84144	Sterimol/B2: 3.04209	Sterimol/B3: 4.03023
Sterimol/B4: 6.35838	Sterimol/L: 12.335

Surface and Volume Properties
Accessible surface: 443.54	Positive charged surface: 228.679	Negative charged surface: 214.861	Volume: 223.375
Hydrophobic surface: 259.533	Hydrophilic surface: 184.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01534908
ENAMINE-ZINC04207327