MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00661363

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S(CC(=O)Nc1ccccc1C(O)=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H17NO4S/c24-20(23-17-10-4-1-7-14(17)22(25)26)13-28-21-15-8-2-5-11-18(15)27-19-12-6-3-9-16(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)=111.885 kcal/mol

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

Topological Properties
Globularity: 0.0439866	Sterimol/B1: 2.41242	Sterimol/B2: 2.66068	Sterimol/B3: 3.99989
Sterimol/B4: 9.24094	Sterimol/L: 17.2

Surface and Volume Properties
Accessible surface: 637.095	Positive charged surface: 348.91	Negative charged surface: 288.186	Volume: 353.125
Hydrophobic surface: 491.541	Hydrophilic surface: 145.554

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00661364
CHEMBRIDGE-ZINC01109614