MMsINC Database Search


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MMsINC code: MMs02321991

Type: Neutral
Formula: C₉H₁₀O₄S

SMILES:

S(Oc1ccccc1C(=O)C)(=O)(=O)C

InChI:

InChI=1/C9H10O4S/c1-7(10)8-5-3-4-6-9(8)13-14(2,11)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3483 kcal/mol

Physical Properties
Molecular Weight: 214.241 g/mol	logS: -1.97062	SlogP: 1.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0761361	Sterimol/B1: 2.84789	Sterimol/B2: 2.93167	Sterimol/B3: 3.25857
Sterimol/B4: 6.38768	Sterimol/L: 10.5013

Surface and Volume Properties
Accessible surface: 377.424	Positive charged surface: 185.501	Negative charged surface: 191.922	Volume: 180.375
Hydrophobic surface: 282.566	Hydrophilic surface: 94.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.