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MMsINC code: MMs01262484

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

s1c2c(nc1C1CCN(CC1)CC(O)COc1ccccc1C)cccc2

InChI:

InChI=1/C22H26N2O2S/c1-16-6-2-4-8-20(16)26-15-18(25)14-24-12-10-17(11-13-24)22-23-19-7-3-5-9-21(19)27-22/h2-9,17-18,25H,10-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7911 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -4.06432	SlogP: 4.22402	Reactive groups: 0

Topological Properties
Globularity: 0.0284607	Sterimol/B1: 2.11721	Sterimol/B2: 3.38054	Sterimol/B3: 3.70668
Sterimol/B4: 6.98996	Sterimol/L: 22.3779

Surface and Volume Properties
Accessible surface: 684.348	Positive charged surface: 442.082	Negative charged surface: 242.266	Volume: 376.75
Hydrophobic surface: 622.523	Hydrophilic surface: 61.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01262485
ENAMINE-ZINC02631335