MMsINC Database Search


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MMsINC code: MMs00236518

Type: Neutral
Formula: C₁₉H₁₅FN₃S+

SMILES:

S(Cc1ccccc1F)c1ncccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H14FN3S/c20-15-8-2-1-6-13(15)12-24-19-14(7-5-11-21-19)18-22-16-9-3-4-10-17(16)23-18/h1-11H,12H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0983 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -6.60325	SlogP: 4.7418	Reactive groups: 0

Topological Properties
Globularity: 0.0370821	Sterimol/B1: 2.15974	Sterimol/B2: 4.02723	Sterimol/B3: 4.82982
Sterimol/B4: 7.93505	Sterimol/L: 15.3126

Surface and Volume Properties
Accessible surface: 576.182	Positive charged surface: 342.225	Negative charged surface: 233.956	Volume: 315
Hydrophobic surface: 492.332	Hydrophilic surface: 83.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00236519
ASINEX-ZINC01329082