MMsINC Database Search


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MMsINC code: MMs00252684

Type: Neutral
Formula: C₂₂H₁₉F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19F3N4O2S/c23-22(24,25)16-8-9-20-19(14-16)26-27-29(20)17-10-12-28(13-11-17)32(30,31)21-7-3-5-15-4-1-2-6-18(15)21/h1-9,14,17H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6923 kcal/mol

Physical Properties
Molecular Weight: 460.48 g/mol	logS: -6.24538	SlogP: 5.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0717181	Sterimol/B1: 2.52803	Sterimol/B2: 3.73459	Sterimol/B3: 4.17072
Sterimol/B4: 7.89241	Sterimol/L: 18.5564

Surface and Volume Properties
Accessible surface: 657.075	Positive charged surface: 289.55	Negative charged surface: 359.309	Volume: 381.375
Hydrophobic surface: 446.671	Hydrophilic surface: 210.404

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.