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MMsINC code: MMs01813219

Type: Ionized
Formula: C₂₂H₂₅N₄O₂S+

SMILES:

S1CC(=O)N=C1NC(=O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N4O2S/c27-19(23-22-24-20(28)16-29-22)15-25-11-13-26(14-12-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,23,24,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7411 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -5.28521	SlogP: 0.8176	Reactive groups: 0

Topological Properties
Globularity: 0.067277	Sterimol/B1: 2.51435	Sterimol/B2: 3.52278	Sterimol/B3: 4.38585
Sterimol/B4: 8.96339	Sterimol/L: 19.2037

Surface and Volume Properties
Accessible surface: 698.048	Positive charged surface: 434.595	Negative charged surface: 263.453	Volume: 397.375
Hydrophobic surface: 516.747	Hydrophilic surface: 181.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01813218
IBS-ZINC02241002