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MMsINC code: MMs02269926

Type: Neutral
Formula: C₁₂H₁₄O₄S

SMILES:

S1(=O)(=O)CC(CC1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C12H14O4S/c13-12(14)11(9-4-2-1-3-5-9)10-6-7-17(15,16)8-10/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4518 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -1.82842	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.187454	Sterimol/B1: 3.52674	Sterimol/B2: 3.70822	Sterimol/B3: 4.0536
Sterimol/B4: 6.02039	Sterimol/L: 12.5671

Surface and Volume Properties
Accessible surface: 435.384	Positive charged surface: 235.804	Negative charged surface: 199.579	Volume: 223.625
Hydrophobic surface: 279.952	Hydrophilic surface: 155.432

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

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

MMs02269927
NCID-ZINC01622115