MMsINC Database Search


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MMsINC code: MMs02947554

Type: Neutral
Formula: C₁₇H₁₇FO₄S

SMILES:

S(=O)(=O)(CCC(OCc1ccccc1F)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17FO4S/c1-13-6-8-15(9-7-13)23(20,21)11-10-17(19)22-12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8677 kcal/mol

Physical Properties
Molecular Weight: 336.383 g/mol	logS: -4.35246	SlogP: 3.30772	Reactive groups: 1

Topological Properties
Globularity: 0.0312977	Sterimol/B1: 3.14517	Sterimol/B2: 3.61669	Sterimol/B3: 3.61886
Sterimol/B4: 5.30432	Sterimol/L: 20.0235

Surface and Volume Properties
Accessible surface: 594.541	Positive charged surface: 311.017	Negative charged surface: 283.524	Volume: 304.25
Hydrophobic surface: 498.91	Hydrophilic surface: 95.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.