MMsINC Database Search


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

MMsINC code: MMs02155105

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O5S/c1-25-14-7-9-15(10-8-14)27(23,24)21-18(19(22)26-2)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8161 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.80068	SlogP: 2.23907	Reactive groups: 0

Topological Properties
Globularity: 0.315656	Sterimol/B1: 2.38063	Sterimol/B2: 3.69949	Sterimol/B3: 5.93784
Sterimol/B4: 6.66158	Sterimol/L: 14.6185

Surface and Volume Properties
Accessible surface: 572.903	Positive charged surface: 386.834	Negative charged surface: 183.352	Volume: 347.5
Hydrophobic surface: 429.021	Hydrophilic surface: 143.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.