MMsINC Database Search


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MMsINC code: MMs03788231

Type: Neutral
Formula: C₁₉H₁₆F₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(C(F)(F)F)c1F)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C19H16F4N2O2S/c1-25(2)16-10-3-7-13-12(16)6-4-11-17(13)28(26,27)24-15-9-5-8-14(18(15)20)19(21,22)23/h3-11,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.167 kcal/mol

Physical Properties
Molecular Weight: 412.407 g/mol	logS: -6.20354	SlogP: 5.176	Reactive groups: 0

Topological Properties
Globularity: 0.218681	Sterimol/B1: 3.14378	Sterimol/B2: 3.54023	Sterimol/B3: 5.7362
Sterimol/B4: 7.22647	Sterimol/L: 13.7755

Surface and Volume Properties
Accessible surface: 587.512	Positive charged surface: 295.879	Negative charged surface: 284.921	Volume: 336
Hydrophobic surface: 413.456	Hydrophilic surface: 174.056

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.