MMsINC Database Search


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

MMsINC code: MMs02786313

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C22H20N2O5S/c1-14-6-10-18(11-7-14)24-30(28,29)20-13-16(9-8-15(20)2)21(25)23-19-5-3-4-17(12-19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6469 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -5.6205	SlogP: 4.05474	Reactive groups: 0

Topological Properties
Globularity: 0.118049	Sterimol/B1: 2.21622	Sterimol/B2: 3.23381	Sterimol/B3: 5.77164
Sterimol/B4: 10.1821	Sterimol/L: 16.6829

Surface and Volume Properties
Accessible surface: 671.147	Positive charged surface: 348.846	Negative charged surface: 322.301	Volume: 379.5
Hydrophobic surface: 467.057	Hydrophilic surface: 204.09

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

MMs02786314
PUBCHEM-ZINC01196431