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MMsINC code: MMs00661745

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(O)=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H17NO4S/c24-20(23-15-7-5-6-14(12-15)22(25)26)13-28-21-16-8-1-3-10-18(16)27-19-11-4-2-9-17(19)21/h1-12,21H,13H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.077 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -6.633	SlogP: 5.0473	Reactive groups: 0

Topological Properties
Globularity: 0.112994	Sterimol/B1: 2.32854	Sterimol/B2: 3.07378	Sterimol/B3: 5.569
Sterimol/B4: 9.06927	Sterimol/L: 16.9878

Surface and Volume Properties
Accessible surface: 644.231	Positive charged surface: 354.028	Negative charged surface: 290.203	Volume: 356.625
Hydrophobic surface: 476.878	Hydrophilic surface: 167.353

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00661746
CHEMBRIDGE-ZINC01110564