MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03948317

Type: Ionized
Formula: C₁₇H₁₉N₄OS+

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1N1CC[NH+](CC1)C

InChI:

InChI=1/C17H18N4OS/c1-20-6-8-21(9-7-20)17-19-16(22)15(23-17)10-12-11-18-14-5-3-2-4-13(12)14/h2-5,10-11,18H,6-9H2,1H3/p+1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6205 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -3.39168	SlogP: 0.9685	Reactive groups: 0

Topological Properties
Globularity: 0.0559254	Sterimol/B1: 2.41464	Sterimol/B2: 3.30293	Sterimol/B3: 4.94847
Sterimol/B4: 5.86497	Sterimol/L: 18.1785

Surface and Volume Properties
Accessible surface: 571.118	Positive charged surface: 388.572	Negative charged surface: 177.252	Volume: 313.125
Hydrophobic surface: 378.211	Hydrophilic surface: 192.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03948316
TOSLAB-ZINC01414828