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MMsINC code: MMs01559720

Type: Neutral
Formula: C₁₆H₁₆N₅S+

SMILES:

S=C(N\N=C(\Cc1[nH+]c2c([nH]1)cccc2)/c1ccccc1)N

InChI:

InChI=1/C16H15N5S/c17-16(22)21-20-14(11-6-2-1-3-7-11)10-15-18-12-8-4-5-9-13(12)19-15/h1-9H,10H2,(H,18,19)(H3,17,21,22)/p+1/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3555 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -4.92626	SlogP: 1.76197	Reactive groups: 0

Topological Properties
Globularity: 0.128718	Sterimol/B1: 2.66386	Sterimol/B2: 3.12714	Sterimol/B3: 5.0108
Sterimol/B4: 8.97857	Sterimol/L: 14.7386

Surface and Volume Properties
Accessible surface: 550.831	Positive charged surface: 314.304	Negative charged surface: 236.527	Volume: 295
Hydrophobic surface: 363.91	Hydrophilic surface: 186.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01559721
ENAMINE-ZINC04865190