MMsINC Database Search


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MMsINC code: MMs01508985

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C20H19F3N2O5S/c21-20(22,23)30-17-6-4-16(5-7-17)24-19(26)10-3-15-1-8-18(9-2-15)31(27,28)25-11-13-29-14-12-25/h1-10H,11-14H2,(H,24,26)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.033 kcal/mol

Physical Properties
Molecular Weight: 456.441 g/mol	logS: -5.25506	SlogP: 3.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0276364	Sterimol/B1: 2.33846	Sterimol/B2: 3.82096	Sterimol/B3: 4.30014
Sterimol/B4: 6.87154	Sterimol/L: 22.6858

Surface and Volume Properties
Accessible surface: 687.063	Positive charged surface: 357.566	Negative charged surface: 329.497	Volume: 374.25
Hydrophobic surface: 458.287	Hydrophilic surface: 228.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.