MMsINC Database Search


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MMsINC code: MMs00971173

Type: Neutral
Formula: C₁₆H₁₁FO₅S

SMILES:

S(=O)(=O)(C1=Cc2cc(OC)ccc2OC1=O)c1ccc(F)cc1

InChI:

InChI=1/C16H11FO5S/c1-21-12-4-7-14-10(8-12)9-15(16(18)22-14)23(19,20)13-5-2-11(17)3-6-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8678 kcal/mol

Physical Properties
Molecular Weight: 334.323 g/mol	logS: -5.11694	SlogP: 2.5681	Reactive groups: 0

Topological Properties
Globularity: 0.0854651	Sterimol/B1: 3.14634	Sterimol/B2: 3.4034	Sterimol/B3: 4.84988
Sterimol/B4: 5.18536	Sterimol/L: 16.1207

Surface and Volume Properties
Accessible surface: 522.282	Positive charged surface: 270.321	Negative charged surface: 251.962	Volume: 272.875
Hydrophobic surface: 410.063	Hydrophilic surface: 112.219

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.