MMsINC Database Search


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

MMsINC code: MMs02506311

Type: Neutral
Formula: C₁₉H₁₉NO₅S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(O)c(O)c(O)c1

InChI:

InChI=1/C19H19NO5S/c1-9(21)20-13-5-3-10-7-15(23)18(24)19(25)17(10)11-4-6-16(26-2)14(22)8-12(11)13/h4,6-8,13,23-25H,3,5H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.759 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -3.91242	SlogP: 2.39367	Reactive groups: 1

Topological Properties
Globularity: 0.208323	Sterimol/B1: 2.21905	Sterimol/B2: 2.46366	Sterimol/B3: 5.92903
Sterimol/B4: 10.0707	Sterimol/L: 14.2791

Surface and Volume Properties
Accessible surface: 578.94	Positive charged surface: 334.103	Negative charged surface: 244.837	Volume: 327.25
Hydrophobic surface: 329.231	Hydrophilic surface: 249.709

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