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MMsINC code: MMs01693601

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

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

InChI:

InChI=1/C20H25N3O3S/c1-17(18-8-4-2-5-9-18)21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5356 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.58846	SlogP: 0.5487	Reactive groups: 0

Topological Properties
Globularity: 0.234062	Sterimol/B1: 2.82264	Sterimol/B2: 3.58961	Sterimol/B3: 6.34162
Sterimol/B4: 6.77233	Sterimol/L: 14.6327

Surface and Volume Properties
Accessible surface: 588.787	Positive charged surface: 376.812	Negative charged surface: 211.975	Volume: 376.125
Hydrophobic surface: 458.363	Hydrophilic surface: 130.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01693602
ENAMINE-ZINC06653305