MMsINC Database Search


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MMsINC code: MMs02864453

Type: Ionized
Formula: C₁₀H₁₃O₄S-

SMILES:

S(=O)(=O)([O-])C(C(O)(C)C)c1ccccc1

InChI:

InChI=1/C10H14O4S/c1-10(2,11)9(15(12,13)14)8-6-4-3-5-7-8/h3-7,9,11H,1-2H3,(H,12,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9371 kcal/mol

Physical Properties
Molecular Weight: 229.276 g/mol	logS: -1.90239	SlogP: 1.1393	Reactive groups: 0

Topological Properties
Globularity: 0.255403	Sterimol/B1: 3.58255	Sterimol/B2: 3.60901	Sterimol/B3: 3.87376
Sterimol/B4: 5.07919	Sterimol/L: 11.3087

Surface and Volume Properties
Accessible surface: 391.621	Positive charged surface: 197.273	Negative charged surface: 194.348	Volume: 200.875
Hydrophobic surface: 252.578	Hydrophilic surface: 139.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02864452
PUBCHEM-ZINC02044718