MMsINC Database Search


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

MMsINC code: MMs00579704

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC)=O)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C18H16N2O5S/c1-24-15-9-10-16(13-7-5-11-19-17(13)15)26(22,23)20-14-8-4-3-6-12(14)18(21)25-2/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0831 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -4.06737	SlogP: 2.8308	Reactive groups: 0

Topological Properties
Globularity: 0.262894	Sterimol/B1: 2.21378	Sterimol/B2: 5.92189	Sterimol/B3: 6.15959
Sterimol/B4: 7.03408	Sterimol/L: 13.8524

Surface and Volume Properties
Accessible surface: 559.247	Positive charged surface: 377.485	Negative charged surface: 179.167	Volume: 325.25
Hydrophobic surface: 445.912	Hydrophilic surface: 113.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.