MMsINC Database Search


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MMsINC code: MMs02728468

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9075 kcal/mol

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

Topological Properties
Globularity: 0.0992131	Sterimol/B1: 2.84342	Sterimol/B2: 3.52998	Sterimol/B3: 4.566
Sterimol/B4: 8.15692	Sterimol/L: 15.224

Surface and Volume Properties
Accessible surface: 610.608	Positive charged surface: 290.411	Negative charged surface: 320.197	Volume: 334.25
Hydrophobic surface: 433.699	Hydrophilic surface: 176.909

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.