MMsINC Database Search


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MMsINC code: MMs01318260

Type: Neutral
Formula: C₁₈H₁₆FN₂S+

SMILES:

S1CCCn2c1[n+](cc2-c1ccccc1F)-c1ccccc1

InChI:

InChI=1/C18H16FN2S/c19-16-10-5-4-9-15(16)17-13-21(14-7-2-1-3-8-14)18-20(17)11-6-12-22-18/h1-5,7-10,13H,6,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9563 kcal/mol

Physical Properties
Molecular Weight: 311.404 g/mol	logS: -6.2405	SlogP: 4.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0750876	Sterimol/B1: 2.89675	Sterimol/B2: 3.41313	Sterimol/B3: 3.72014
Sterimol/B4: 7.52107	Sterimol/L: 15.1848

Surface and Volume Properties
Accessible surface: 533.297	Positive charged surface: 323.691	Negative charged surface: 209.606	Volume: 294.5
Hydrophobic surface: 478.234	Hydrophilic surface: 55.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.