MMsINC Database Search


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

MMsINC code: MMs01491151

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C19H20N2O5S/c1-25-15-4-7-17-14(12-26-18(17)11-15)10-19(22)21-9-8-13-2-5-16(6-3-13)27(20,23)24/h2-7,11-12H,8-10H2,1H3,(H3,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2748 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -5.16856	SlogP: 2.31434	Reactive groups: 0

Topological Properties
Globularity: 0.0529287	Sterimol/B1: 2.0935	Sterimol/B2: 3.75936	Sterimol/B3: 3.94682
Sterimol/B4: 8.68993	Sterimol/L: 19.8958

Surface and Volume Properties
Accessible surface: 652.766	Positive charged surface: 370.331	Negative charged surface: 277.021	Volume: 348.25
Hydrophobic surface: 487.796	Hydrophilic surface: 164.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs01491150
ENAMINE-ZINC03524963