MMsINC Database Search


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MMsINC code: MMs00116414

Type: Ionized
Formula: C₁₁H₁₃O₄S-

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H14O4S/c1-11(2,3)16(14,15)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7327 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -2.73705	SlogP: 0.6223	Reactive groups: 0

Topological Properties
Globularity: 0.16972	Sterimol/B1: 2.26219	Sterimol/B2: 3.97495	Sterimol/B3: 5.19043
Sterimol/B4: 5.21733	Sterimol/L: 11.6002

Surface and Volume Properties
Accessible surface: 403.828	Positive charged surface: 199.096	Negative charged surface: 204.732	Volume: 212.75
Hydrophobic surface: 251.403	Hydrophilic surface: 152.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00116413
ASINEX-ZINC00312622