MMsINC Database Search


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MMsINC code: MMs01992503

Type: Neutral
Formula: C₁₆H₁₆FNO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H16FNO3S/c1-12-2-4-13(5-3-12)10-22(20,21)11-16(19)18-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4297 kcal/mol

Physical Properties
Molecular Weight: 321.372 g/mol	logS: -4.23494	SlogP: 2.95402	Reactive groups: 0

Topological Properties
Globularity: 0.0428722	Sterimol/B1: 3.23937	Sterimol/B2: 3.3037	Sterimol/B3: 4.13923
Sterimol/B4: 4.93044	Sterimol/L: 18.6858

Surface and Volume Properties
Accessible surface: 566.92	Positive charged surface: 309.929	Negative charged surface: 256.99	Volume: 284.875
Hydrophobic surface: 479.044	Hydrophilic surface: 87.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.