MMsINC Database Search


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

MMsINC code: MMs01670453

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H21NO4S/c1-23(2)28(25,26)21-10-6-7-17(15-21)16-27-20-13-11-19(12-14-20)22(24)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.41 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.18953	SlogP: 4.0133	Reactive groups: 0

Topological Properties
Globularity: 0.0334651	Sterimol/B1: 2.04709	Sterimol/B2: 3.82008	Sterimol/B3: 3.82445
Sterimol/B4: 7.38942	Sterimol/L: 21.2655

Surface and Volume Properties
Accessible surface: 670.776	Positive charged surface: 395.389	Negative charged surface: 275.387	Volume: 369.75
Hydrophobic surface: 571.133	Hydrophilic surface: 99.643

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.