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MMsINC code: MMs02327384

Type: Tautomer
Formula: C₉H₁₆N₃S+

SMILES:

S(CCCC)c1cc([nH+]c(N)c1)N

InChI:

InChI=1/C9H15N3S/c1-2-3-4-13-7-5-8(10)12-9(11)6-7/h5-6H,2-4H2,1H3,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3641 kcal/mol

Physical Properties
Molecular Weight: 198.314 g/mol	logS: -2.23223	SlogP: 1.5573	Reactive groups: 0

Topological Properties
Globularity: 0.016157	Sterimol/B1: 2.37095	Sterimol/B2: 2.38593	Sterimol/B3: 3.9174
Sterimol/B4: 4.68861	Sterimol/L: 14.6758

Surface and Volume Properties
Accessible surface: 441.104	Positive charged surface: 326.06	Negative charged surface: 115.044	Volume: 203
Hydrophobic surface: 214.834	Hydrophilic surface: 226.27

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

search links for this molecule:

Parent related molecule:

MMs02327383
NCID-ZINC01696655