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MMsINC code: MMs00747033

Type: Ionized
Formula: C₂₂H₂₉N₂O₂S+

SMILES:

S(Cc1cc(ccc1)C)CCNC(=O)c1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C22H28N2O2S/c1-18-3-2-4-20(15-18)17-27-14-9-23-22(25)21-7-5-19(6-8-21)16-24-10-12-26-13-11-24/h2-8,15H,9-14,16-17H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1244 kcal/mol

Physical Properties
Molecular Weight: 385.552 g/mol	logS: -4.90325	SlogP: 2.60612	Reactive groups: 0

Topological Properties
Globularity: 0.0245344	Sterimol/B1: 2.35962	Sterimol/B2: 3.29389	Sterimol/B3: 4.0873
Sterimol/B4: 6.23034	Sterimol/L: 23.7984

Surface and Volume Properties
Accessible surface: 733.306	Positive charged surface: 520.953	Negative charged surface: 212.353	Volume: 396.5
Hydrophobic surface: 616.602	Hydrophilic surface: 116.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00747032
CHEMBRIDGE-ZINC02990750