MMsINC Database Search


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MMsINC code: MMs03121014

Type: Neutral
Formula: C₂₀H₁₈F₃NOS

SMILES:

S1CCN(C(=O)C2CC2c2ccccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H18F3NOS/c21-20(22,23)15-8-6-14(7-9-15)19-24(10-11-26-19)18(25)17-12-16(17)13-4-2-1-3-5-13/h1-9,16-17,19H,10-12H2/t16-,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.288 kcal/mol

Physical Properties
Molecular Weight: 377.43 g/mol	logS: -5.31404	SlogP: 5.4901	Reactive groups: 0

Topological Properties
Globularity: 0.224839	Sterimol/B1: 2.43569	Sterimol/B2: 3.18474	Sterimol/B3: 5.37688
Sterimol/B4: 10.1178	Sterimol/L: 13.3729

Surface and Volume Properties
Accessible surface: 572.461	Positive charged surface: 292.061	Negative charged surface: 280.4	Volume: 330.5
Hydrophobic surface: 407.086	Hydrophilic surface: 165.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.