MMsINC Database Search


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MMsINC code: MMs00076717

Type: Neutral
Formula: C₁₇H₁₃FN₃S+

SMILES:

s1cncc1-c1[nH+]c2c(n1Cc1ccccc1F)cccc2

InChI:

InChI=1/C17H12FN3S/c18-13-6-2-1-5-12(13)10-21-15-8-4-3-7-14(15)20-17(21)16-9-19-11-22-16/h1-9,11H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0502 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -5.26117	SlogP: 4.0327	Reactive groups: 0

Topological Properties
Globularity: 0.152054	Sterimol/B1: 3.21405	Sterimol/B2: 3.80129	Sterimol/B3: 3.97955
Sterimol/B4: 7.20334	Sterimol/L: 13.0455

Surface and Volume Properties
Accessible surface: 497.724	Positive charged surface: 295.589	Negative charged surface: 202.135	Volume: 284
Hydrophobic surface: 409.135	Hydrophilic surface: 88.589

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

MMs00076718
ASINEX-ZINC00111832