MMsINC Database Search


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MMsINC code: MMs00422086

Type: Neutral
Formula: C₁₄H₁₇FN₃S+

SMILES:

S(CCC[NH2+]Cc1ccccc1F)c1ncccn1

InChI:

InChI=1/C14H16FN3S/c15-13-6-2-1-5-12(13)11-16-7-4-10-19-14-17-8-3-9-18-14/h1-3,5-6,8-9,16H,4,7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0092 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -3.91808	SlogP: 2.1279	Reactive groups: 0

Topological Properties
Globularity: 0.0324816	Sterimol/B1: 2.8019	Sterimol/B2: 3.20009	Sterimol/B3: 3.61057
Sterimol/B4: 4.87752	Sterimol/L: 18.807

Surface and Volume Properties
Accessible surface: 547.893	Positive charged surface: 362.339	Negative charged surface: 185.554	Volume: 269.5
Hydrophobic surface: 451.483	Hydrophilic surface: 96.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00422087
ASINEX-ZINC04984169