MMsINC Database Search


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

MMsINC code: MMs00892805

Type: Neutral
Formula: C₂₂H₂₉NO₅S

SMILES:

S(=O)(=O)(CCC(=O)NCCc1cc(OCC)c(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H29NO5S/c1-4-27-20-11-8-18(16-21(20)28-5-2)12-14-23-22(24)13-15-29(25,26)19-9-6-17(3)7-10-19/h6-11,16H,4-5,12-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1037 kcal/mol

Physical Properties
Molecular Weight: 419.542 g/mol	logS: -4.63853	SlogP: 3.31509	Reactive groups: 0

Topological Properties
Globularity: 0.0606131	Sterimol/B1: 2.50199	Sterimol/B2: 2.90679	Sterimol/B3: 6.19139
Sterimol/B4: 8.63996	Sterimol/L: 23.234

Surface and Volume Properties
Accessible surface: 774.616	Positive charged surface: 504.133	Negative charged surface: 270.483	Volume: 406.5
Hydrophobic surface: 610.316	Hydrophilic surface: 164.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.