MMsINC Database Search


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MMsINC code: MMs00167779

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C16H15F3N2O2S/c17-16(18,19)11-3-4-13(21-5-7-23-8-6-21)12(10-11)20-15(22)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.52 kcal/mol

Physical Properties
Molecular Weight: 356.368 g/mol	logS: -4.43698	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.10268	Sterimol/B1: 3.61507	Sterimol/B2: 3.64491	Sterimol/B3: 4.57735
Sterimol/B4: 7.34028	Sterimol/L: 13.166

Surface and Volume Properties
Accessible surface: 557.202	Positive charged surface: 284.203	Negative charged surface: 272.999	Volume: 295.625
Hydrophobic surface: 398.011	Hydrophilic surface: 159.191

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.