MMsINC Database Search


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MMsINC code: MMs00276091

Type: Neutral
Formula: C₂₀H₁₇FO₃S₂

SMILES:

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

InChI:

InChI=1/C20H17FO3S2/c1-14-4-10-17(11-5-14)26(23,24)20(19-3-2-12-25-19)13-18(22)15-6-8-16(21)9-7-15/h2-12,20H,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9379 kcal/mol

Physical Properties
Molecular Weight: 388.483 g/mol	logS: -5.85021	SlogP: 5.07912	Reactive groups: 0

Topological Properties
Globularity: 0.0494246	Sterimol/B1: 2.96626	Sterimol/B2: 3.51546	Sterimol/B3: 4.24591
Sterimol/B4: 7.81736	Sterimol/L: 17.7723

Surface and Volume Properties
Accessible surface: 600.259	Positive charged surface: 296.225	Negative charged surface: 304.034	Volume: 342.5
Hydrophobic surface: 540.074	Hydrophilic surface: 60.185

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.