MMsINC Database Search


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MMsINC code: MMs01680525

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₂S

SMILES:

S(CC(=O)NCC(F)(F)F)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C20H17F3N2O2S/c1-27-14-7-8-15-16(13-5-3-2-4-6-13)10-19(25-17(15)9-14)28-11-18(26)24-12-20(21,22)23/h2-10H,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.143 kcal/mol

Physical Properties
Molecular Weight: 406.428 g/mol	logS: -7.0384	SlogP: 5.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0229946	Sterimol/B1: 2.55652	Sterimol/B2: 2.80954	Sterimol/B3: 3.36596
Sterimol/B4: 10.944	Sterimol/L: 18.9097

Surface and Volume Properties
Accessible surface: 660.482	Positive charged surface: 347.815	Negative charged surface: 303.757	Volume: 349.5
Hydrophobic surface: 441.94	Hydrophilic surface: 218.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.