MMsINC Database Search


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

MMsINC code: MMs00215725

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

s1cccc1CN(C(=O)C1=Cc2c(OC1=O)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.386 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -6.29598	SlogP: 4.5589	Reactive groups: 0

Topological Properties
Globularity: 0.0579726	Sterimol/B1: 2.85771	Sterimol/B2: 3.4456	Sterimol/B3: 4.06776
Sterimol/B4: 7.83376	Sterimol/L: 18.4708

Surface and Volume Properties
Accessible surface: 618.455	Positive charged surface: 350.345	Negative charged surface: 268.11	Volume: 352.75
Hydrophobic surface: 546.128	Hydrophilic surface: 72.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.