MMsINC Database Search


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MMsINC code: MMs00415168

Type: Ionized
Formula: C₂₂H₂₄N₃O₃S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C22H23N3O3S/c1-28-22(27)16-6-2-3-7-17(16)23-20(26)14-25-12-10-15(11-13-25)21-24-18-8-4-5-9-19(18)29-21/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.329 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -4.61544	SlogP: 2.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0246553	Sterimol/B1: 1.96902	Sterimol/B2: 3.08127	Sterimol/B3: 4.15651
Sterimol/B4: 8.47166	Sterimol/L: 21.8216

Surface and Volume Properties
Accessible surface: 703.537	Positive charged surface: 472.16	Negative charged surface: 231.377	Volume: 391.75
Hydrophobic surface: 603.044	Hydrophilic surface: 100.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00415167
ASINEX-ZINC04966414