MMsINC Database Search


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MMsINC code: MMs02540371

Type: Neutral
Formula: C₁₆H₁₆FNO₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(F)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H16FNO5S/c17-12-1-3-13(4-2-12)21-8-7-18-24(19,20)14-5-6-15-16(11-14)23-10-9-22-15/h1-6,11,18H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.807 kcal/mol

Physical Properties
Molecular Weight: 353.37 g/mol	logS: -3.61216	SlogP: 1.9542	Reactive groups: 0

Topological Properties
Globularity: 0.100523	Sterimol/B1: 2.67055	Sterimol/B2: 3.31161	Sterimol/B3: 4.921
Sterimol/B4: 6.49448	Sterimol/L: 17.5911

Surface and Volume Properties
Accessible surface: 576.678	Positive charged surface: 346.118	Negative charged surface: 230.56	Volume: 298.875
Hydrophobic surface: 472.829	Hydrophilic surface: 103.849

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.