MMsINC Database Search


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

MMsINC code: MMs00409993

Type: Ionized
Formula: C₁₉H₁₃N₂O₅S-

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14N2O5S/c22-15-10-13(7-8-14(15)19(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10,22H,(H,20,24)(H,21,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.741 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.99943	SlogP: 2.3218	Reactive groups: 0

Topological Properties
Globularity: 0.00891992	Sterimol/B1: 2.43022	Sterimol/B2: 2.95443	Sterimol/B3: 3.70242
Sterimol/B4: 4.64822	Sterimol/L: 21.8663

Surface and Volume Properties
Accessible surface: 614.344	Positive charged surface: 267.056	Negative charged surface: 347.288	Volume: 328.875
Hydrophobic surface: 419.558	Hydrophilic surface: 194.786

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

MMs00409992
ASINEX-ZINC04945058