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MMsINC code: MMs03316680

Type: Ionized
Formula: C₂₂H₂₂NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H23NO3S/c1-14-19(21(24)25)27-20(23-14)16-7-5-15(6-8-16)13-26-18-11-9-17(10-12-18)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)=83.0772 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -7.47419	SlogP: 4.62492	Reactive groups: 0

Topological Properties
Globularity: 0.0370259	Sterimol/B1: 2.33741	Sterimol/B2: 3.46488	Sterimol/B3: 3.94032
Sterimol/B4: 5.8794	Sterimol/L: 21.8666

Surface and Volume Properties
Accessible surface: 677.235	Positive charged surface: 385.357	Negative charged surface: 291.878	Volume: 372.5
Hydrophobic surface: 525.054	Hydrophilic surface: 152.181

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

search links for this molecule:

Parent related molecule:

MMs03316679
PUBCHEM-ZINC05592534