MMsINC Database Search


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MMsINC code: MMs00165075

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C20H21F3N2O3S/c1-14-6-8-16(9-7-14)29(27,28)25-12-10-15(11-13-25)19(26)24-18-5-3-2-4-17(18)20(21,22)23/h2-9,15H,10-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1466 kcal/mol

Physical Properties
Molecular Weight: 426.459 g/mol	logS: -5.1342	SlogP: 4.36472	Reactive groups: 0

Topological Properties
Globularity: 0.104432	Sterimol/B1: 1.969	Sterimol/B2: 3.53805	Sterimol/B3: 4.49977
Sterimol/B4: 8.58843	Sterimol/L: 15.8896

Surface and Volume Properties
Accessible surface: 639.656	Positive charged surface: 323.853	Negative charged surface: 315.804	Volume: 361.875
Hydrophobic surface: 468.665	Hydrophilic surface: 170.991

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.