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MMsINC code: MMs00806293

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCCN1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O2S/c1-18-3-9-21(10-4-18)27-17-19-5-7-20(8-6-19)22(25)23-11-2-12-24-13-15-26-16-14-24/h3-10H,2,11-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6102 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -5.18537	SlogP: 4.00582	Reactive groups: 0

Topological Properties
Globularity: 0.0200914	Sterimol/B1: 3.04058	Sterimol/B2: 3.64676	Sterimol/B3: 4.45865
Sterimol/B4: 6.45189	Sterimol/L: 24.4091

Surface and Volume Properties
Accessible surface: 718.603	Positive charged surface: 492.704	Negative charged surface: 225.9	Volume: 387.25
Hydrophobic surface: 626.041	Hydrophilic surface: 92.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00806294
CHEMBRIDGE-ZINC04868226