MMsINC Database Search


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MMsINC code: MMs03618203

Type: Ionized
Formula: C₁₃H₁₅FNS+

SMILES:

s1cccc1C[NH2+]CCc1ccccc1F

InChI:

InChI=1/C13H14FNS/c14-13-6-2-1-4-11(13)7-8-15-10-12-5-3-9-16-12/h1-6,9,15H,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.178 kcal/mol

Physical Properties
Molecular Weight: 236.334 g/mol	logS: -3.03201	SlogP: 2.45967	Reactive groups: 0

Topological Properties
Globularity: 0.0356946	Sterimol/B1: 2.71018	Sterimol/B2: 3.18991	Sterimol/B3: 3.35348
Sterimol/B4: 4.87924	Sterimol/L: 15.8933

Surface and Volume Properties
Accessible surface: 474.839	Positive charged surface: 266.758	Negative charged surface: 208.081	Volume: 233.375
Hydrophobic surface: 444.202	Hydrophilic surface: 30.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03618202
PUBCHEM-ZINC06222371