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MMsINC code: MMs00850913

Type: Neutral
Formula: C₁₆H₁₄FN₂S+

SMILES:

S(C)c1[nH+]c(cn1-c1ccccc1F)-c1ccccc1

InChI:

InChI=1/C16H13FN2S/c1-20-16-18-14(12-7-3-2-4-8-12)11-19(16)15-10-6-5-9-13(15)17/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4878 kcal/mol

Physical Properties
Molecular Weight: 285.366 g/mol	logS: -5.99588	SlogP: 3.8194	Reactive groups: 0

Topological Properties
Globularity: 0.026412	Sterimol/B1: 2.35068	Sterimol/B2: 3.02041	Sterimol/B3: 3.35657
Sterimol/B4: 8.59686	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 509.229	Positive charged surface: 281.502	Negative charged surface: 227.727	Volume: 274.125
Hydrophobic surface: 436.463	Hydrophilic surface: 72.766

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

MMs00850914
CHEMDIV-ZINC00424452