MMsINC Database Search


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MMsINC code: MMs01863778

Type: Neutral
Formula: C₁₇H₁₄O₅S

SMILES:

S(Oc1cc2OC(C)=C(C(=O)c2cc1)c1ccccc1)(=O)(=O)C

InChI:

InChI=1/C17H14O5S/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(10-15(14)21-11)22-23(2,19)20/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.459 kcal/mol

Physical Properties
Molecular Weight: 330.36 g/mol	logS: -4.83891	SlogP: 3.0313	Reactive groups: 1

Topological Properties
Globularity: 0.0519018	Sterimol/B1: 2.46709	Sterimol/B2: 2.79759	Sterimol/B3: 3.63596
Sterimol/B4: 6.26358	Sterimol/L: 16.7137

Surface and Volume Properties
Accessible surface: 539.584	Positive charged surface: 271.166	Negative charged surface: 268.418	Volume: 287.875
Hydrophobic surface: 425.719	Hydrophilic surface: 113.865

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.