MMsINC Database Search


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

MMsINC code: MMs01933714

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

s1cccc1CC(=O)NC=1Oc2c(cccc2)C(=O)C=1c1ccc(OC)cc1

InChI:

InChI=1/C22H17NO4S/c1-26-15-10-8-14(9-11-15)20-21(25)17-6-2-3-7-18(17)27-22(20)23-19(24)13-16-5-4-12-28-16/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.928 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -6.47303	SlogP: 4.05947	Reactive groups: 1

Topological Properties
Globularity: 0.0670665	Sterimol/B1: 2.7887	Sterimol/B2: 3.1267	Sterimol/B3: 4.41513
Sterimol/B4: 11.1449	Sterimol/L: 16.3901

Surface and Volume Properties
Accessible surface: 658.273	Positive charged surface: 380.123	Negative charged surface: 278.15	Volume: 358.375
Hydrophobic surface: 592.373	Hydrophilic surface: 65.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.