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MMsINC code: MMs03316655

Type: Ionized
Formula: C₂₂H₂₂NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccccc1C(C)(C)C

InChI:

InChI=1/C22H23NO3S/c1-14-19(21(24)25)27-20(23-14)16-11-9-15(10-12-16)13-26-18-8-6-5-7-17(18)22(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0371 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -7.16074	SlogP: 4.62492	Reactive groups: 0

Topological Properties
Globularity: 0.0737408	Sterimol/B1: 2.44081	Sterimol/B2: 4.74701	Sterimol/B3: 5.20745
Sterimol/B4: 6.18633	Sterimol/L: 19.3693

Surface and Volume Properties
Accessible surface: 652.36	Positive charged surface: 366.849	Negative charged surface: 285.511	Volume: 371.875
Hydrophobic surface: 506.544	Hydrophilic surface: 145.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03316654
PUBCHEM-ZINC05592521