MMsINC Database Search


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MMsINC code: MMs01166450

Type: Neutral
Formula: C₁₈H₂₄F₃NOS

SMILES:

S1CCN(C(=O)C(CCCC)CC)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H24F3NOS/c1-3-5-7-13(4-2)16(23)22-10-11-24-17(22)14-8-6-9-15(12-14)18(19,20)21/h6,8-9,12-13,17H,3-5,7,10-11H2,1-2H3/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5128 kcal/mol

Physical Properties
Molecular Weight: 359.456 g/mol	logS: -5.9748	SlogP: 5.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0939728	Sterimol/B1: 3.84662	Sterimol/B2: 4.03306	Sterimol/B3: 4.87813
Sterimol/B4: 5.69445	Sterimol/L: 17.2599

Surface and Volume Properties
Accessible surface: 593.488	Positive charged surface: 340.196	Negative charged surface: 253.291	Volume: 333
Hydrophobic surface: 392.138	Hydrophilic surface: 201.35

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.