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MMsINC code: MMs02182791

Type: Ionized
Formula: C₂₂H₁₉O₃S-

SMILES:

S(C)c1ccc(cc1)C(O)(CC(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20O3S/c1-26-20-13-11-19(12-14-20)22(25,15-21(23)24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,25H,15H2,1H3,(H,23,24)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9415 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -6.50979	SlogP: 3.7629	Reactive groups: 0

Topological Properties
Globularity: 0.107638	Sterimol/B1: 2.34985	Sterimol/B2: 3.68439	Sterimol/B3: 4.56547
Sterimol/B4: 8.96663	Sterimol/L: 17.7499

Surface and Volume Properties
Accessible surface: 626.416	Positive charged surface: 315.087	Negative charged surface: 306.931	Volume: 353.625
Hydrophobic surface: 488.066	Hydrophilic surface: 138.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02182790
MDPI-ZINC03850478