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MMsINC code: MMs01497740

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)27(25,26)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6464 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.9516	SlogP: 0.83134	Reactive groups: 0

Topological Properties
Globularity: 0.0743719	Sterimol/B1: 3.86036	Sterimol/B2: 4.26231	Sterimol/B3: 4.4984
Sterimol/B4: 5.90449	Sterimol/L: 17.7121

Surface and Volume Properties
Accessible surface: 641.978	Positive charged surface: 406.961	Negative charged surface: 235.017	Volume: 375.375
Hydrophobic surface: 530.089	Hydrophilic surface: 111.889

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

MMs01497741
ENAMINE-ZINC03539018