MMsINC Database Search


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

MMsINC code: MMs01281848

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)C(OCc1c(noc1C)C)=O

InChI:

InChI=1/C20H20N2O4S/c1-13-16(14(2)26-22-13)12-25-20(24)17(11-15-7-4-3-5-8-15)21-19(23)18-9-6-10-27-18/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3763 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.61625	SlogP: 3.70381	Reactive groups: 0

Topological Properties
Globularity: 0.116599	Sterimol/B1: 2.14708	Sterimol/B2: 5.06441	Sterimol/B3: 6.25998
Sterimol/B4: 6.83781	Sterimol/L: 16.7075

Surface and Volume Properties
Accessible surface: 643.004	Positive charged surface: 338.668	Negative charged surface: 304.335	Volume: 354.75
Hydrophobic surface: 558.128	Hydrophilic surface: 84.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.