MMsINC Database Search


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MMsINC code: MMs02770973

Type: Neutral
Formula: C₁₉H₁₄F₃NO₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H14F3NO2S/c20-19(21,22)16-7-4-8-17(13-16)23-26(24,25)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h1-13,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2549 kcal/mol

Physical Properties
Molecular Weight: 377.386 g/mol	logS: -6.52965	SlogP: 5.4847	Reactive groups: 0

Topological Properties
Globularity: 0.145019	Sterimol/B1: 3.97786	Sterimol/B2: 4.09657	Sterimol/B3: 4.15267
Sterimol/B4: 7.31498	Sterimol/L: 14.4901

Surface and Volume Properties
Accessible surface: 578.195	Positive charged surface: 218.228	Negative charged surface: 348.896	Volume: 316.125
Hydrophobic surface: 395.468	Hydrophilic surface: 182.727

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

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Ions/Tautomers related molecules: no related molecules available.