MMsINC Database Search


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MMsINC code: MMs02151994

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)Cc2ccccc2)CC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H21F3N2O3S/c21-20(22,23)16-7-4-8-18(14-16)29(27,28)25-11-9-17(10-12-25)24-19(26)13-15-5-2-1-3-6-15/h1-8,14,17H,9-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1391 kcal/mol

Physical Properties
Molecular Weight: 426.459 g/mol	logS: -4.90931	SlogP: 3.52887	Reactive groups: 0

Topological Properties
Globularity: 0.110182	Sterimol/B1: 3.88384	Sterimol/B2: 4.63	Sterimol/B3: 4.63188
Sterimol/B4: 4.85503	Sterimol/L: 18.3798

Surface and Volume Properties
Accessible surface: 654.05	Positive charged surface: 340.273	Negative charged surface: 313.776	Volume: 365.25
Hydrophobic surface: 460.502	Hydrophilic surface: 193.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.