MMsINC Database Search


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MMsINC code: MMs01375400

Type: Neutral
Formula: C₂₁H₂₁F₃N₂O₅S

SMILES:

S(=O)(=O)(N(CC=C)CC(=O)NCc1ccc(cc1)C(OC)=O)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H21F3N2O5S/c1-3-12-26(32(29,30)18-7-5-4-6-17(18)21(22,23)24)14-19(27)25-13-15-8-10-16(11-9-15)20(28)31-2/h3-11H,1,12-14H2,2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0817 kcal/mol

Physical Properties
Molecular Weight: 470.468 g/mol	logS: -5.17342	SlogP: 3.563	Reactive groups: 0

Topological Properties
Globularity: 0.0807364	Sterimol/B1: 3.05991	Sterimol/B2: 5.15155	Sterimol/B3: 5.83241
Sterimol/B4: 7.05258	Sterimol/L: 18.4874

Surface and Volume Properties
Accessible surface: 704.703	Positive charged surface: 397.685	Negative charged surface: 307.019	Volume: 397.625
Hydrophobic surface: 465.169	Hydrophilic surface: 239.534

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.