MMsINC Database Search


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MMsINC code: MMs02156396

Type: Neutral
Formula: C₂₂H₁₇F₃O₂S

SMILES:

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

InChI:

InChI=1/C22H17F3O2S/c1-14-4-6-15(7-5-14)19(26)13-18(20-3-2-12-28-20)21(27)16-8-10-17(11-9-16)22(23,24)25/h2-12,18H,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1669 kcal/mol

Physical Properties
Molecular Weight: 402.436 g/mol	logS: -6.71203	SlogP: 6.62632	Reactive groups: 0

Topological Properties
Globularity: 0.0686819	Sterimol/B1: 2.64294	Sterimol/B2: 3.31474	Sterimol/B3: 4.64254
Sterimol/B4: 7.27706	Sterimol/L: 18.8676

Surface and Volume Properties
Accessible surface: 633.55	Positive charged surface: 274.275	Negative charged surface: 359.276	Volume: 354.375
Hydrophobic surface: 488.315	Hydrophilic surface: 145.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.