MMsINC Database Search


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MMsINC code: MMs00200714

Type: Neutral
Formula: C₁₉H₁₅FO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CC(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H15FO3S2/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-24-18)25(22,23)16-5-2-1-3-6-16/h1-12,19H,13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2104 kcal/mol

Physical Properties
Molecular Weight: 374.456 g/mol	logS: -5.37629	SlogP: 4.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0608155	Sterimol/B1: 3.07775	Sterimol/B2: 3.86003	Sterimol/B3: 3.89384
Sterimol/B4: 7.54536	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 571.658	Positive charged surface: 268.355	Negative charged surface: 303.303	Volume: 326.25
Hydrophobic surface: 511.149	Hydrophilic surface: 60.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.