MMsINC Database Search


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MMsINC code: MMs01150380

Type: Neutral
Formula: C₁₈H₂₄F₃NOS

SMILES:

S1CCN(C(=O)C(CCCC)CC)C1c1ccccc1C(F)(F)F

InChI:

InChI=1/C18H24F3NOS/c1-3-5-8-13(4-2)16(23)22-11-12-24-17(22)14-9-6-7-10-15(14)18(19,20)21/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6766 kcal/mol

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

Topological Properties
Globularity: 0.149889	Sterimol/B1: 3.75062	Sterimol/B2: 3.81655	Sterimol/B3: 4.48898
Sterimol/B4: 6.89593	Sterimol/L: 14.9042

Surface and Volume Properties
Accessible surface: 578.694	Positive charged surface: 334.041	Negative charged surface: 244.653	Volume: 331
Hydrophobic surface: 408.572	Hydrophilic surface: 170.122

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.