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MMsINC code: MMs01497768

Type: Neutral
Formula: C₂₁H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccccc1C(C)C)c1ccccc1

InChI:

InChI=1/C21H27N3O3S/c1-17(2)19-10-6-7-11-20(19)22-21(25)16-23-12-14-24(15-13-23)28(26,27)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4335 kcal/mol

Physical Properties
Molecular Weight: 402.539 g/mol	logS: -4.50812	SlogP: 1.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0869567	Sterimol/B1: 3.34848	Sterimol/B2: 3.57433	Sterimol/B3: 4.872
Sterimol/B4: 7.44529	Sterimol/L: 16.9654

Surface and Volume Properties
Accessible surface: 667.909	Positive charged surface: 428.442	Negative charged surface: 239.467	Volume: 396.875
Hydrophobic surface: 524.958	Hydrophilic surface: 142.951

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

MMs01497769
ENAMINE-ZINC03539032