MMsINC Database Search


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MMsINC code: MMs02315604

Type: Neutral
Formula: C₁₀H₁₄O₄S

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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5942 kcal/mol

Physical Properties
Molecular Weight: 230.284 g/mol	logS: -1.83087	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.249946	Sterimol/B1: 2.09751	Sterimol/B2: 2.59615	Sterimol/B3: 4.4045
Sterimol/B4: 6.61198	Sterimol/L: 10.997

Surface and Volume Properties
Accessible surface: 393.82	Positive charged surface: 220.036	Negative charged surface: 173.784	Volume: 202.375
Hydrophobic surface: 238.899	Hydrophilic surface: 154.921

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02315605
NCID-ZINC01681755