MMsINC Database Search


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MMsINC code: MMs01240709

Type: Neutral
Formula: C₂₀H₁₇FOS₂

SMILES:

s1cccc1C(=O)CC(Sc1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C20H17FOS2/c1-14-4-10-17(11-5-14)24-20(15-6-8-16(21)9-7-15)13-18(22)19-3-2-12-23-19/h2-12,20H,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0726 kcal/mol

Physical Properties
Molecular Weight: 356.485 g/mol	logS: -6.73092	SlogP: 6.39752	Reactive groups: 0

Topological Properties
Globularity: 0.0874536	Sterimol/B1: 2.44363	Sterimol/B2: 3.09328	Sterimol/B3: 4.43431
Sterimol/B4: 8.72806	Sterimol/L: 16.959

Surface and Volume Properties
Accessible surface: 592.259	Positive charged surface: 288.989	Negative charged surface: 303.271	Volume: 331.375
Hydrophobic surface: 548.349	Hydrophilic surface: 43.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.