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MMsINC code: MMs02681572

Type: Ionized
Formula: C₁₇H₂₅N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCCCC1CC

InChI:

InChI=1/C17H24N4OS/c1-2-13-7-3-4-10-20(13)11-6-12-21-16(22)14-8-5-9-18-15(14)19-17(21)23/h5,8-9,13H,2-4,6-7,10-12H2,1H3,(H,18,19,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.1779 kcal/mol

Physical Properties
Molecular Weight: 333.48 g/mol	logS: -3.47839	SlogP: 1.4717	Reactive groups: 0

Topological Properties
Globularity: 0.0619695	Sterimol/B1: 2.95269	Sterimol/B2: 3.11621	Sterimol/B3: 4.10318
Sterimol/B4: 7.3606	Sterimol/L: 16.8933

Surface and Volume Properties
Accessible surface: 587.854	Positive charged surface: 410.102	Negative charged surface: 177.752	Volume: 331.375
Hydrophobic surface: 410.631	Hydrophilic surface: 177.223

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

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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Parent related molecule:

MMs02681571
PUBCHEM-ZINC00424558