MMsINC Database Search


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

MMsINC code: MMs00208780

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H18N2O5S/c1-14-10-11-15(20(24)22-18-9-5-6-16(12-18)21(25)26)13-19(14)29(27,28)23-17-7-3-2-4-8-17/h2-13,23H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.245 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.14658	SlogP: 3.74632	Reactive groups: 0

Topological Properties
Globularity: 0.0801237	Sterimol/B1: 2.34325	Sterimol/B2: 4.51588	Sterimol/B3: 4.52388
Sterimol/B4: 8.42077	Sterimol/L: 15.696

Surface and Volume Properties
Accessible surface: 647.3	Positive charged surface: 337.912	Negative charged surface: 309.388	Volume: 359.75
Hydrophobic surface: 441.687	Hydrophilic surface: 205.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00208781
ASINEX-ZINC00888062