MMsINC Database Search


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MMsINC code: MMs03303538

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

S(Oc1cc(O)c(cc1)C(=O)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14O5S/c1-10-3-6-13(7-4-10)21(18,19)20-12-5-8-14(11(2)16)15(17)9-12/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5386 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -3.90645	SlogP: 2.67092	Reactive groups: 0

Topological Properties
Globularity: 0.0692319	Sterimol/B1: 2.41186	Sterimol/B2: 3.02142	Sterimol/B3: 3.71901
Sterimol/B4: 7.65131	Sterimol/L: 14.352

Surface and Volume Properties
Accessible surface: 501.245	Positive charged surface: 261.695	Negative charged surface: 239.549	Volume: 268.125
Hydrophobic surface: 355.67	Hydrophilic surface: 145.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.