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MAYBRIDGE-ZINC04324468

MMsINC code: MMs02166601

Type: Ionized
Formula: C₂₄H₂₉N₂OS₂+

SMILES:

s1cccc1SCC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H28N2OS2/c27-22(19-29-23-12-7-17-28-23)18-25-13-15-26(16-14-25)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,22,24,27H,13-16,18-19H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.269 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.641 g/mol	logS: -5.62478	SlogP: 3.2867	Reactive groups: 0

Topological Properties
Globularity: 0.056895	Sterimol/B1: 2.30055	Sterimol/B2: 3.49263	Sterimol/B3: 4.63373
Sterimol/B4: 9.59458	Sterimol/L: 20.0753

Surface and Volume Properties
Accessible surface: 748.01	Positive charged surface: 448.034	Negative charged surface: 299.976	Volume: 427.625
Hydrophobic surface: 667.707	Hydrophilic surface: 80.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02166600
MAYBRIDGE-ZINC04324468