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MMsINC code: MMs02681582

Type: Ionized
Formula: C₁₆H₂₃N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCCCCC1

InChI:

InChI=1/C16H22N4OS/c21-15-13-7-5-8-17-14(13)18-16(22)20(15)12-6-11-19-9-3-1-2-4-10-19/h5,7-8H,1-4,6,9-12H2,(H,17,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2835 kcal/mol

Physical Properties
Molecular Weight: 319.453 g/mol	logS: -3.15118	SlogP: 1.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0736495	Sterimol/B1: 2.68012	Sterimol/B2: 3.1711	Sterimol/B3: 4.27308
Sterimol/B4: 7.28122	Sterimol/L: 16.8591

Surface and Volume Properties
Accessible surface: 569.047	Positive charged surface: 406.525	Negative charged surface: 162.522	Volume: 312.5
Hydrophobic surface: 404.982	Hydrophilic surface: 164.065

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

MMs02681581
PUBCHEM-ZINC00424572