MMsINC Database Search


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

MMsINC code: MMs01406309

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

s1ccc(C(=O)N)c1NC(=O)COC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C20H16N2O5S/c21-18(24)15-10-11-28-19(15)22-17(23)12-26-20(25)14-8-4-5-9-16(14)27-13-6-2-1-3-7-13/h1-11H,12H2,(H2,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3164 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.76288	SlogP: 3.4348	Reactive groups: 0

Topological Properties
Globularity: 0.018345	Sterimol/B1: 2.75593	Sterimol/B2: 3.45745	Sterimol/B3: 3.68739
Sterimol/B4: 7.85383	Sterimol/L: 20.0033

Surface and Volume Properties
Accessible surface: 654.908	Positive charged surface: 358.476	Negative charged surface: 296.432	Volume: 351.625
Hydrophobic surface: 484.994	Hydrophilic surface: 169.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.