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MMsINC code: MMs00661636

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H17NO4S/c24-20(23-15-11-9-14(10-12-15)22(25)26)13-28-21-16-5-1-3-7-18(16)27-19-8-4-2-6-17(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)=108.964 kcal/mol

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

Topological Properties
Globularity: 0.0758819	Sterimol/B1: 2.40217	Sterimol/B2: 3.24252	Sterimol/B3: 4.4867
Sterimol/B4: 9.3528	Sterimol/L: 18.552

Surface and Volume Properties
Accessible surface: 645.209	Positive charged surface: 354.489	Negative charged surface: 290.72	Volume: 354.75
Hydrophobic surface: 478.066	Hydrophilic surface: 167.143

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

MMs00661637
CHEMBRIDGE-ZINC01110297