MMsINC Database Search


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

MMsINC code: MMs01705586

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

s1cccc1CN(Cc1ccccc1OC)C(=O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H23NO4S/c1-17(25)18-9-11-20(12-10-18)28-16-23(26)24(15-21-7-5-13-29-21)14-19-6-3-4-8-22(19)27-2/h3-13H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.248 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -5.20696	SlogP: 5.0999	Reactive groups: 0

Topological Properties
Globularity: 0.109146	Sterimol/B1: 2.83292	Sterimol/B2: 5.65183	Sterimol/B3: 5.95727
Sterimol/B4: 6.89529	Sterimol/L: 17.4074

Surface and Volume Properties
Accessible surface: 684.58	Positive charged surface: 392.416	Negative charged surface: 292.164	Volume: 392.75
Hydrophobic surface: 597.581	Hydrophilic surface: 86.999

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.