MMsINC Database Search


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MMsINC code: MMs02728447

Type: Neutral
Formula: C₂₀H₂₀F₃NOS

SMILES:

S1CCN(C(=O)C(CC)c2ccccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H20F3NOS/c1-2-17(14-6-4-3-5-7-14)18(25)24-12-13-26-19(24)15-8-10-16(11-9-15)20(21,22)23/h3-11,17,19H,2,12-13H2,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7201 kcal/mol

Physical Properties
Molecular Weight: 379.446 g/mol	logS: -6.04938	SlogP: 5.8802	Reactive groups: 0

Topological Properties
Globularity: 0.292929	Sterimol/B1: 2.44018	Sterimol/B2: 3.45973	Sterimol/B3: 7.47701
Sterimol/B4: 7.9861	Sterimol/L: 13.2645

Surface and Volume Properties
Accessible surface: 586.852	Positive charged surface: 301.541	Negative charged surface: 285.311	Volume: 340.875
Hydrophobic surface: 409.904	Hydrophilic surface: 176.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.