MMsINC Database Search


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MMsINC code: MMs01465771

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1)c1ccccc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6363 kcal/mol

Physical Properties
Molecular Weight: 426.459 g/mol	logS: -4.60432	SlogP: 4.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0674098	Sterimol/B1: 3.24878	Sterimol/B2: 3.40863	Sterimol/B3: 4.82167
Sterimol/B4: 5.64107	Sterimol/L: 19.1024

Surface and Volume Properties
Accessible surface: 646.6	Positive charged surface: 343.26	Negative charged surface: 303.339	Volume: 363.625
Hydrophobic surface: 483.057	Hydrophilic surface: 163.543

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.