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MMsINC code: MMs03316532

Type: Ionized
Formula: C₂₁H₂₀NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OCC)c(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H21NO4S/c1-4-25-18-11-16(20-22-14(3)19(27-20)21(23)24)9-10-17(18)26-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1463 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -6.30612	SlogP: 4.03454	Reactive groups: 0

Topological Properties
Globularity: 0.0280208	Sterimol/B1: 2.49363	Sterimol/B2: 3.59876	Sterimol/B3: 3.69213
Sterimol/B4: 8.97272	Sterimol/L: 20.6305

Surface and Volume Properties
Accessible surface: 686.034	Positive charged surface: 400.308	Negative charged surface: 285.725	Volume: 361.375
Hydrophobic surface: 553.816	Hydrophilic surface: 132.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03316531
PUBCHEM-ZINC05592418