MMsINC Database Search


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MMsINC code: MMs00058273

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₅S

SMILES:

s1c(cc(N\C=C(/C(=O)C(F)(F)F)\C(OC)=O)c1C(=O)N)-c1ccc(OC)cc1

InChI:

InChI=1/C18H15F3N2O5S/c1-27-10-5-3-9(4-6-10)13-7-12(14(29-13)16(22)25)23-8-11(17(26)28-2)15(24)18(19,20)21/h3-8,23H,1-2H3,(H2,22,25)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.17 kcal/mol

Physical Properties
Molecular Weight: 428.387 g/mol	logS: -5.79036	SlogP: 3.5427	Reactive groups: 1

Topological Properties
Globularity: 0.00919287	Sterimol/B1: 2.77578	Sterimol/B2: 2.82504	Sterimol/B3: 2.98441
Sterimol/B4: 10.2035	Sterimol/L: 17.3105

Surface and Volume Properties
Accessible surface: 633.169	Positive charged surface: 347.201	Negative charged surface: 285.968	Volume: 342.375
Hydrophobic surface: 381.394	Hydrophilic surface: 251.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.