MMsINC Database Search


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MMsINC code: MMs02129555

Type: Neutral
Formula: C₁₅H₁₃FO₃S

SMILES:

S(=O)(=O)(CC(=O)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H13FO3S/c1-11-2-8-14(9-3-11)20(18,19)10-15(17)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2749 kcal/mol

Physical Properties
Molecular Weight: 292.33 g/mol	logS: -4.39372	SlogP: 2.79072	Reactive groups: 0

Topological Properties
Globularity: 0.0570162	Sterimol/B1: 3.30093	Sterimol/B2: 3.61756	Sterimol/B3: 3.61822
Sterimol/B4: 5.48526	Sterimol/L: 16.247

Surface and Volume Properties
Accessible surface: 508.092	Positive charged surface: 237.134	Negative charged surface: 270.958	Volume: 257.875
Hydrophobic surface: 424.15	Hydrophilic surface: 83.942

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.