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MMsINC code: MMs02184444

Type: Neutral
Formula: C₁₆H₁₈N₅S+

SMILES:

S=C(Nc1ccccc1C)\C(=N\NC(=[NH2+])N)\c1ccccc1

InChI:

InChI=1/C16H17N5S/c1-11-7-5-6-10-13(11)19-15(22)14(20-21-16(17)18)12-8-3-2-4-9-12/h2-10H,1H3,(H,19,22)(H4,17,18,21)/p+1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1588 kcal/mol

Physical Properties
Molecular Weight: 312.421 g/mol	logS: -5.58449	SlogP: 0.80202	Reactive groups: 0

Topological Properties
Globularity: 0.156259	Sterimol/B1: 2.25338	Sterimol/B2: 6.08724	Sterimol/B3: 6.70644
Sterimol/B4: 7.35564	Sterimol/L: 14.757

Surface and Volume Properties
Accessible surface: 576.891	Positive charged surface: 325.226	Negative charged surface: 251.665	Volume: 309.5
Hydrophobic surface: 381.933	Hydrophilic surface: 194.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02184445
MDPI-ZINC04235540