MMsINC Database Search


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MMsINC code: MMs02150506

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCCCC1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H19F3N2O2S/c19-18(20,21)14-8-10-15(11-9-14)26(24,25)22-16-6-2-3-7-17(16)23-12-4-1-5-13-23/h2-3,6-11,22H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.824 kcal/mol

Physical Properties
Molecular Weight: 384.422 g/mol	logS: -4.78483	SlogP: 4.808	Reactive groups: 0

Topological Properties
Globularity: 0.226176	Sterimol/B1: 2.37561	Sterimol/B2: 3.31558	Sterimol/B3: 6.40752
Sterimol/B4: 8.15199	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 568.523	Positive charged surface: 289.895	Negative charged surface: 278.628	Volume: 325.625
Hydrophobic surface: 382.68	Hydrophilic surface: 185.843

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.