MMsINC Database Search


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MMsINC code: MMs00050249

Type: Neutral
Formula: C₂₂H₂₂F₃N₂O₄PS

SMILES:

S=P(Oc1nc(nc(C)c1Oc1cc(ccc1)C(F)(F)F)-c1ccccc1)(OCC)OCC

InChI:

InChI=1/C22H22F3N2O4PS/c1-4-28-32(33,29-5-2)31-21-19(30-18-13-9-12-17(14-18)22(23,24)25)15(3)26-20(27-21)16-10-7-6-8-11-16/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.651 kcal/mol

Physical Properties
Molecular Weight: 498.462 g/mol	logS: -8.52815	SlogP: 7.25092	Reactive groups: 0

Topological Properties
Globularity: 0.0968211	Sterimol/B1: 3.27154	Sterimol/B2: 3.90115	Sterimol/B3: 4.57642
Sterimol/B4: 8.78379	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 716.359	Positive charged surface: 362.622	Negative charged surface: 349.055	Volume: 424.75
Hydrophobic surface: 495.067	Hydrophilic surface: 221.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.