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MMsINC code: MMs01497802

Type: Neutral
Formula: C₂₄H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25N3O3S/c28-24(25-23-14-8-7-13-22(23)20-9-3-1-4-10-20)19-26-15-17-27(18-16-26)31(29,30)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.594 kcal/mol

Physical Properties
Molecular Weight: 436.556 g/mol	logS: -5.74359	SlogP: 1.8815	Reactive groups: 0

Topological Properties
Globularity: 0.098606	Sterimol/B1: 2.5582	Sterimol/B2: 3.75244	Sterimol/B3: 4.74904
Sterimol/B4: 9.50356	Sterimol/L: 16.9099

Surface and Volume Properties
Accessible surface: 710.725	Positive charged surface: 431.276	Negative charged surface: 278.644	Volume: 418.75
Hydrophobic surface: 602.33	Hydrophilic surface: 108.395

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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Ions/Tautomers related molecules

MMs01497803
ENAMINE-ZINC03539049