MMsINC Database Search


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

MMsINC code: MMs01874212

Type: Ionized
Formula: C₂₃H₁₆NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.514 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.90437	SlogP: 4.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0548976	Sterimol/B1: 2.15918	Sterimol/B2: 4.46125	Sterimol/B3: 5.10049
Sterimol/B4: 5.50055	Sterimol/L: 20.3299

Surface and Volume Properties
Accessible surface: 651.575	Positive charged surface: 345.785	Negative charged surface: 295.128	Volume: 368.25
Hydrophobic surface: 549.699	Hydrophilic surface: 101.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01874211
IBS-ZINC04019437