MMsINC Database Search


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

MMsINC code: MMs01506469

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C20H20N2O5S/c1-26-18-9-8-17(12-19(18)28(24,25)22-10-2-3-11-22)20(23)27-14-16-6-4-15(13-21)5-7-16/h4-9,12H,2-3,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5974 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.40176	SlogP: 2.97478	Reactive groups: 0

Topological Properties
Globularity: 0.0738972	Sterimol/B1: 2.03635	Sterimol/B2: 4.26247	Sterimol/B3: 4.34181
Sterimol/B4: 7.46153	Sterimol/L: 20.0065

Surface and Volume Properties
Accessible surface: 663.073	Positive charged surface: 411.179	Negative charged surface: 251.894	Volume: 362.75
Hydrophobic surface: 486.11	Hydrophilic surface: 176.963

Pharmacophoric Properties
Hydrogen bond donors: 0	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.