MMsINC Database Search


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MMsINC code: MMs00252615

Type: Neutral
Formula: C₁₉H₁₇F₄N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(cc3)C(F)(F)F)CC1)c1ccc(F)cc1

InChI:

InChI=1/C19H17F4N3O2S/c20-14-2-4-16(5-3-14)29(27,28)25-9-7-15(8-10-25)26-12-24-17-11-13(19(21,22)23)1-6-18(17)26/h1-6,11-12,15H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7841 kcal/mol

Physical Properties
Molecular Weight: 427.422 g/mol	logS: -5.3104	SlogP: 4.627	Reactive groups: 0

Topological Properties
Globularity: 0.0825576	Sterimol/B1: 2.43249	Sterimol/B2: 3.4589	Sterimol/B3: 4.81833
Sterimol/B4: 6.16566	Sterimol/L: 16.3833

Surface and Volume Properties
Accessible surface: 603.478	Positive charged surface: 283.107	Negative charged surface: 320.371	Volume: 346.75
Hydrophobic surface: 415.76	Hydrophilic surface: 187.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.