MMsINC Database Search


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

MMsINC code: MMs00146046

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1cc(ccc1OC)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O5S/c1-16-6-9-19(10-7-16)30(26,27)24(20-13-17(2)8-11-21(20)28-3)15-22(25)23-14-18-5-4-12-29-18/h4-13H,14-15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3857 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.81256	SlogP: 3.68314	Reactive groups: 0

Topological Properties
Globularity: 0.0964368	Sterimol/B1: 2.42895	Sterimol/B2: 4.07082	Sterimol/B3: 4.83215
Sterimol/B4: 10.7605	Sterimol/L: 17.3144

Surface and Volume Properties
Accessible surface: 692.907	Positive charged surface: 410.463	Negative charged surface: 282.445	Volume: 398.125
Hydrophobic surface: 588.868	Hydrophilic surface: 104.039

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.