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MMsINC code: MMs03058376

Type: Neutral
Formula: C₁₆H₁₉FN₂S

SMILES:

s1cc(cc1C(N1CCNCC1)c1ccccc1F)C

InChI:

InChI=1/C16H19FN2S/c1-12-10-15(20-11-12)16(19-8-6-18-7-9-19)13-4-2-3-5-14(13)17/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7311 kcal/mol

Physical Properties
Molecular Weight: 290.406 g/mol	logS: -3.20213	SlogP: 3.28572	Reactive groups: 0

Topological Properties
Globularity: 0.146897	Sterimol/B1: 3.18117	Sterimol/B2: 4.15742	Sterimol/B3: 4.37619
Sterimol/B4: 7.83627	Sterimol/L: 13.0548

Surface and Volume Properties
Accessible surface: 509.608	Positive charged surface: 336.601	Negative charged surface: 173.007	Volume: 280.25
Hydrophobic surface: 478.067	Hydrophilic surface: 31.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03058377
PUBCHEM-ZINC03726264