MMsINC Database Search


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MMsINC code: MMs01124347

Type: Neutral
Formula: C₁₉H₁₈F₃NOS

SMILES:

S1CCN(C(=O)CCc2ccccc2)C1c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H18F3NOS/c20-19(21,22)16-9-5-4-8-15(16)18-23(12-13-25-18)17(24)11-10-14-6-2-1-3-7-14/h1-9,18H,10-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.677 kcal/mol

Physical Properties
Molecular Weight: 365.419 g/mol	logS: -5.21431	SlogP: 5.31917	Reactive groups: 0

Topological Properties
Globularity: 0.123843	Sterimol/B1: 3.77692	Sterimol/B2: 4.39135	Sterimol/B3: 4.45602
Sterimol/B4: 6.05699	Sterimol/L: 15.9012

Surface and Volume Properties
Accessible surface: 580.871	Positive charged surface: 302.579	Negative charged surface: 278.292	Volume: 324.125
Hydrophobic surface: 445.84	Hydrophilic surface: 135.031

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.