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MMsINC code: MMs01068213

Type: Ionized
Formula: C₂₂H₂₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)c1ccccc1OC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H28N2O4S/c1-17(2)18-8-10-19(11-9-18)29(26,27)24-14-12-23(13-15-24)16-21(25)20-6-4-5-7-22(20)28-3/h4-11,17H,12-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7259 kcal/mol

Physical Properties
Molecular Weight: 417.55 g/mol	logS: -4.97477	SlogP: 1.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0579961	Sterimol/B1: 3.58194	Sterimol/B2: 4.35912	Sterimol/B3: 4.52587
Sterimol/B4: 7.34593	Sterimol/L: 19.317

Surface and Volume Properties
Accessible surface: 705.424	Positive charged surface: 482.752	Negative charged surface: 222.672	Volume: 408.375
Hydrophobic surface: 564.792	Hydrophilic surface: 140.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01068212
CHEMDIV-ZINC06950117