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MMsINC code: MMs01114223

Type: Ionized
Formula: C₂₂H₂₉N₂O₂S+

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)c1ccc(cc1)C[NH+]1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0616 kcal/mol

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

Topological Properties
Globularity: 0.0231321	Sterimol/B1: 3.54474	Sterimol/B2: 3.76656	Sterimol/B3: 3.82607
Sterimol/B4: 4.25337	Sterimol/L: 24.718

Surface and Volume Properties
Accessible surface: 724.464	Positive charged surface: 515.581	Negative charged surface: 208.883	Volume: 396.875
Hydrophobic surface: 609.988	Hydrophilic surface: 114.476

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

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Parent related molecule:

MMs01114222
CHEMSTAR-ZINC04520048