MMsINC Database Search


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MMsINC code: MMs01123647

Type: Neutral
Formula: C₁₄H₁₄F₃NOS

SMILES:

S1CCN(C(=O)C2CC2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H14F3NOS/c15-14(16,17)11-5-3-10(4-6-11)13-18(7-8-20-13)12(19)9-1-2-9/h3-6,9,13H,1-2,7-8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0692 kcal/mol

Physical Properties
Molecular Weight: 301.332 g/mol	logS: -3.81188	SlogP: 4.0964	Reactive groups: 0

Topological Properties
Globularity: 0.134655	Sterimol/B1: 2.4163	Sterimol/B2: 4.44866	Sterimol/B3: 4.81044
Sterimol/B4: 5.71836	Sterimol/L: 13.6306

Surface and Volume Properties
Accessible surface: 493.277	Positive charged surface: 244.515	Negative charged surface: 248.762	Volume: 258.5
Hydrophobic surface: 290.746	Hydrophilic surface: 202.531

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.