MMsINC Database Search


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

MMsINC code: MMs01874211

Type: Neutral
Formula: C₂₃H₁₇NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H17NO4S/c1-28-16-11-9-15(10-12-16)19-13-29-22(20(19)23(26)27)24-21(25)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.687 kcal/mol

Physical Properties
Molecular Weight: 403.458 g/mol	logS: -7.64392	SlogP: 5.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0193226	Sterimol/B1: 2.50462	Sterimol/B2: 3.93381	Sterimol/B3: 4.25232
Sterimol/B4: 5.62589	Sterimol/L: 20.7484

Surface and Volume Properties
Accessible surface: 649.848	Positive charged surface: 346.889	Negative charged surface: 292.746	Volume: 367.875
Hydrophobic surface: 540.724	Hydrophilic surface: 109.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01874212
IBS-ZINC04019437