MMsINC Database Search


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

MMsINC code: MMs01416879

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

s1c2c(CCCC2)c(C(OCC(=O)Nc2ccc(OC)cc2)=O)c1NC(=O)C

InChI:

InChI=1/C20H22N2O5S/c1-12(23)21-19-18(15-5-3-4-6-16(15)28-19)20(25)27-11-17(24)22-13-7-9-14(26-2)10-8-13/h7-10H,3-6,11H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.28 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -5.07669	SlogP: 3.38934	Reactive groups: 0

Topological Properties
Globularity: 0.0644697	Sterimol/B1: 2.14799	Sterimol/B2: 3.62154	Sterimol/B3: 4.5455
Sterimol/B4: 10.9572	Sterimol/L: 19.0952

Surface and Volume Properties
Accessible surface: 684.62	Positive charged surface: 459.206	Negative charged surface: 225.414	Volume: 367.375
Hydrophobic surface: 555.572	Hydrophilic surface: 129.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.