MMsINC Database Search


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

MMsINC code: MMs01545848

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(Cc1c(noc1C)C)c1ccccc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C20H20N2O5S/c1-13-17(14(2)27-22-13)12-28-18-8-4-3-7-16(18)20(24)26-11-19(23)21-10-15-6-5-9-25-15/h3-9H,10-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8478 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -5.52108	SlogP: 4.18274	Reactive groups: 0

Topological Properties
Globularity: 0.0637608	Sterimol/B1: 2.06808	Sterimol/B2: 3.41617	Sterimol/B3: 7.16672
Sterimol/B4: 8.65127	Sterimol/L: 18.7236

Surface and Volume Properties
Accessible surface: 698.207	Positive charged surface: 384.921	Negative charged surface: 313.285	Volume: 363.875
Hydrophobic surface: 553.167	Hydrophilic surface: 145.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.