MMsINC Database Search


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MMsINC code: MMs00044856

Type: Neutral
Formula: C₁₆H₁₄O₄S₂

SMILES:

S(Sc1ccccc1C(OC)=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C16H14O4S2/c1-19-15(17)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(18)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.247 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -6.0974	SlogP: 4.0592	Reactive groups: 1

Topological Properties
Globularity: 0.109257	Sterimol/B1: 2.75084	Sterimol/B2: 3.49415	Sterimol/B3: 5.00935
Sterimol/B4: 5.74271	Sterimol/L: 17.0984

Surface and Volume Properties
Accessible surface: 560.117	Positive charged surface: 354.3	Negative charged surface: 205.817	Volume: 298.75
Hydrophobic surface: 500.256	Hydrophilic surface: 59.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.