MMsINC Database Search


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MMsINC code: MMs00264585

Type: Neutral
Formula: C₁₄H₁₇FNS+

SMILES:

s1c(ccc1C)C[NH2+]CCc1ccccc1F

InChI:

InChI=1/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0245 kcal/mol

Physical Properties
Molecular Weight: 250.361 g/mol	logS: -3.3454	SlogP: 2.76809	Reactive groups: 0

Topological Properties
Globularity: 0.030478	Sterimol/B1: 2.6324	Sterimol/B2: 2.95122	Sterimol/B3: 3.66097
Sterimol/B4: 5.27555	Sterimol/L: 17.1491

Surface and Volume Properties
Accessible surface: 510.282	Positive charged surface: 300.342	Negative charged surface: 209.94	Volume: 251.875
Hydrophobic surface: 477.833	Hydrophilic surface: 32.449

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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Ions/Tautomers related molecules

MMs00264586
ASINEX-ZINC02181785