MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02728443

Type: Neutral
Formula: C₁₉H₁₈F₃NOS

SMILES:

S1CCN(C(=O)CCc2ccccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C19H18F3NOS/c20-19(21,22)16-9-7-15(8-10-16)18-23(12-13-25-18)17(24)11-6-14-4-2-1-3-5-14/h1-5,7-10,18H,6,11-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7034 kcal/mol

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

Topological Properties
Globularity: 0.0870603	Sterimol/B1: 3.08364	Sterimol/B2: 3.95167	Sterimol/B3: 4.07435
Sterimol/B4: 7.20534	Sterimol/L: 16.8374

Surface and Volume Properties
Accessible surface: 599.957	Positive charged surface: 297.406	Negative charged surface: 302.551	Volume: 324.625
Hydrophobic surface: 434.031	Hydrophilic surface: 165.926

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.