MMsINC Database Search


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MMsINC code: MMs02119683

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₂S

SMILES:

S(=O)(=O)(\C(\C=C\C#N)=C/Nc1ccc(cc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C18H13F3N2O2S/c19-18(20,21)14-8-10-15(11-9-14)23-13-17(7-4-12-22)26(24,25)16-5-2-1-3-6-16/h1-11,13,23H/b7-4+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.743 kcal/mol

Physical Properties
Molecular Weight: 378.374 g/mol	logS: -5.39423	SlogP: 4.82388	Reactive groups: 0

Topological Properties
Globularity: 0.0639498	Sterimol/B1: 2.20126	Sterimol/B2: 3.08663	Sterimol/B3: 5.66758
Sterimol/B4: 8.10103	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 585.162	Positive charged surface: 213.311	Negative charged surface: 371.851	Volume: 314.75
Hydrophobic surface: 341.572	Hydrophilic surface: 243.59

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.