MMsINC Database Search


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MMsINC code: MMs01358023

Type: Neutral
Formula: C₁₄H₁₈F₃NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C14H18F3NO2S/c15-14(16,17)12-9-5-6-10-13(12)21(19,20)18-11-7-3-1-2-4-8-11/h5-6,9-11,18H,1-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8316 kcal/mol

Physical Properties
Molecular Weight: 321.363 g/mol	logS: -4.26577	SlogP: 4.018	Reactive groups: 0

Topological Properties
Globularity: 0.268847	Sterimol/B1: 3.09361	Sterimol/B2: 3.52218	Sterimol/B3: 5.42567
Sterimol/B4: 5.82623	Sterimol/L: 11.2515

Surface and Volume Properties
Accessible surface: 472.796	Positive charged surface: 255.539	Negative charged surface: 217.257	Volume: 269.25
Hydrophobic surface: 344.574	Hydrophilic surface: 128.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.