MMsINC Database Search


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MMsINC code: MMs02597507

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17F3N2O2S/c1-12-5-7-14(8-6-12)22-16(24)10-26-11-17(25)23-15-4-2-3-13(9-15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.791 kcal/mol

Physical Properties
Molecular Weight: 382.406 g/mol	logS: -6.10575	SlogP: 4.63572	Reactive groups: 0

Topological Properties
Globularity: 0.0195194	Sterimol/B1: 2.78555	Sterimol/B2: 3.54105	Sterimol/B3: 3.55302
Sterimol/B4: 5.01489	Sterimol/L: 21.9934

Surface and Volume Properties
Accessible surface: 644.147	Positive charged surface: 329.783	Negative charged surface: 314.364	Volume: 332.625
Hydrophobic surface: 420.603	Hydrophilic surface: 223.544

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