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MMsINC code: MMs00914202

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₃S

SMILES:

S(CCC(O)=O)c1nc(cc(C(F)(F)F)c1C#N)-c1ccc(OCCC)cc1

InChI:

InChI=1/C19H17F3N2O3S/c1-2-8-27-13-5-3-12(4-6-13)16-10-15(19(20,21)22)14(11-23)18(24-16)28-9-7-17(25)26/h3-6,10H,2,7-9H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3378 kcal/mol

Physical Properties
Molecular Weight: 410.416 g/mol	logS: -5.71918	SlogP: 5.30618	Reactive groups: 0

Topological Properties
Globularity: 0.0123649	Sterimol/B1: 2.6373	Sterimol/B2: 2.63984	Sterimol/B3: 7.06074
Sterimol/B4: 7.10461	Sterimol/L: 17.8286

Surface and Volume Properties
Accessible surface: 658.62	Positive charged surface: 328.139	Negative charged surface: 325.073	Volume: 349.375
Hydrophobic surface: 339.025	Hydrophilic surface: 319.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00914203
CHEMDIV-ZINC03652510