MMsINC Database Search


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MMsINC code: MMs02038012

Type: Ionized
Formula: C₂₀H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CC[NH+]1CCOCC1)cccc2

InChI:

InChI=1/C20H23N3O3S/c24-27(25,16-17-6-2-1-3-7-17)20-21-18-8-4-5-9-19(18)23(20)11-10-22-12-14-26-15-13-22/h1-9H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3904 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -4.3739	SlogP: 1.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0759037	Sterimol/B1: 3.43363	Sterimol/B2: 3.72161	Sterimol/B3: 4.71113
Sterimol/B4: 9.66558	Sterimol/L: 14.8665

Surface and Volume Properties
Accessible surface: 646.795	Positive charged surface: 432.744	Negative charged surface: 214.05	Volume: 365.125
Hydrophobic surface: 563.029	Hydrophilic surface: 83.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02038011
IFLAB-ZINC04304945