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MMsINC code: MMs01606062

Type: Neutral
Formula: C₁₉H₂₀N₅S+

SMILES:

s1c2nc(nc(NCCCn3cc[nH+]c3)c2cc1-c1ccccc1)C

InChI:

InChI=1/C19H19N5S/c1-14-22-18(21-8-5-10-24-11-9-20-13-24)16-12-17(25-19(16)23-14)15-6-3-2-4-7-15/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2127 kcal/mol

Physical Properties
Molecular Weight: 350.47 g/mol	logS: -5.51781	SlogP: 4.05092	Reactive groups: 0

Topological Properties
Globularity: 0.0373033	Sterimol/B1: 2.06992	Sterimol/B2: 3.26157	Sterimol/B3: 3.91372
Sterimol/B4: 10.7812	Sterimol/L: 17.8352

Surface and Volume Properties
Accessible surface: 656.994	Positive charged surface: 462.095	Negative charged surface: 189.475	Volume: 343.625
Hydrophobic surface: 492.026	Hydrophilic surface: 164.968

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

MMs01606063
ENAMINE-ZINC05268142