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MMsINC code: MMs01442573

Type: Neutral
Formula: C₁₆H₁₆N₅S+

SMILES:

s1c2ncnc(NCc3[nH+]c4c([nH]3)cccc4)c2c(C)c1C

InChI:

InChI=1/C16H15N5S/c1-9-10(2)22-16-14(9)15(18-8-19-16)17-7-13-20-11-5-3-4-6-12(11)21-13/h3-6,8H,7H2,1-2H3,(H,20,21)(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3917 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -5.12928	SlogP: 3.48204	Reactive groups: 0

Topological Properties
Globularity: 0.0636598	Sterimol/B1: 2.66168	Sterimol/B2: 3.83914	Sterimol/B3: 4.10333
Sterimol/B4: 7.73137	Sterimol/L: 16.0888

Surface and Volume Properties
Accessible surface: 555.748	Positive charged surface: 354.331	Negative charged surface: 196.522	Volume: 290.625
Hydrophobic surface: 406.128	Hydrophilic surface: 149.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01442574
ENAMINE-ZINC03438732