MMsINC Database Search


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MMsINC code: MMs01854312

Type: Ionized
Formula: C₁₉H₂₃N₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)C)C)-c1ccccc1C

InChI:

InChI=1/C19H22N4OS/c1-13-6-4-5-7-16(13)23-19-15(14(2)20-23)12-17(25-19)18(24)22-10-8-21(3)9-11-22/h4-7,12H,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.727 kcal/mol

Physical Properties
Molecular Weight: 355.486 g/mol	logS: -4.49298	SlogP: 1.67434	Reactive groups: 0

Topological Properties
Globularity: 0.0590558	Sterimol/B1: 3.69443	Sterimol/B2: 4.30333	Sterimol/B3: 5.37917
Sterimol/B4: 6.29784	Sterimol/L: 17.3959

Surface and Volume Properties
Accessible surface: 622.27	Positive charged surface: 422.899	Negative charged surface: 195.065	Volume: 349.125
Hydrophobic surface: 537.249	Hydrophilic surface: 85.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01854311
IBS-ZINC02408233