MMsINC Database Search


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

MMsINC code: MMs01469000

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C20H24N2O5S/c1-14(2)21-19(23)13-27-20(24)16-6-5-7-18(12-16)28(25,26)22(4)17-10-8-15(3)9-11-17/h5-12,14H,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4466 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.80494	SlogP: 2.50152	Reactive groups: 0

Topological Properties
Globularity: 0.0421102	Sterimol/B1: 1.969	Sterimol/B2: 3.44253	Sterimol/B3: 4.14867
Sterimol/B4: 10.3778	Sterimol/L: 18.0403

Surface and Volume Properties
Accessible surface: 703.768	Positive charged surface: 440.338	Negative charged surface: 263.431	Volume: 377.125
Hydrophobic surface: 529.152	Hydrophilic surface: 174.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.