MMsINC Database Search


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MMsINC code: MMs02602014

Type: Neutral
Formula: C₁₆H₁₆FNO₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H16FNO3S/c1-12-4-2-3-5-13(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)=71.0723 kcal/mol

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

Topological Properties
Globularity: 0.0622388	Sterimol/B1: 2.1613	Sterimol/B2: 2.38229	Sterimol/B3: 4.60756
Sterimol/B4: 6.08908	Sterimol/L: 17.5292

Surface and Volume Properties
Accessible surface: 548.387	Positive charged surface: 292.037	Negative charged surface: 256.35	Volume: 285.625
Hydrophobic surface: 465.745	Hydrophilic surface: 82.642

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.