MMsINC Database Search


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MMsINC code: MMs02063443

Type: Ionized
Formula: C₂₄H₂₄N₃O₂S+

SMILES:

s1c2c(nc1N(C(=O)c1ccccc1Oc1ccccc1)CC[NH+](C)C)cccc2

InChI:

InChI=1/C24H23N3O2S/c1-26(2)16-17-27(24-25-20-13-7-9-15-22(20)30-24)23(28)19-12-6-8-14-21(19)29-18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0651 kcal/mol

Physical Properties
Molecular Weight: 418.541 g/mol	logS: -6.19194	SlogP: 3.8799	Reactive groups: 0

Topological Properties
Globularity: 0.311756	Sterimol/B1: 3.68204	Sterimol/B2: 5.45322	Sterimol/B3: 7.44981
Sterimol/B4: 9.2538	Sterimol/L: 13.9945

Surface and Volume Properties
Accessible surface: 700.165	Positive charged surface: 455.814	Negative charged surface: 244.351	Volume: 411.75
Hydrophobic surface: 612.257	Hydrophilic surface: 87.908

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

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Parent related molecule:

MMs02063442
IFLAB-ZINC04585293