MMsINC Database Search


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MMsINC code: MMs01399071

Type: Neutral
Formula: C₂₁H₂₁F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H21F3N2O4S/c1-14(27)16-5-4-6-17(13-16)25-20(28)15-9-11-26(12-10-15)31(29,30)19-8-3-2-7-18(19)21(22,23)24/h2-8,13,15H,9-12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3819 kcal/mol

Physical Properties
Molecular Weight: 454.469 g/mol	logS: -4.97255	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0315804	Sterimol/B1: 2.55499	Sterimol/B2: 3.4429	Sterimol/B3: 4.15545
Sterimol/B4: 6.71142	Sterimol/L: 19.7407

Surface and Volume Properties
Accessible surface: 666.005	Positive charged surface: 346.234	Negative charged surface: 319.771	Volume: 380.125
Hydrophobic surface: 471.157	Hydrophilic surface: 194.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.