MMsINC Database Search


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

MMsINC code: MMs00984951

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

S(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H22N2O2S/c1-15-7-9-18(10-8-15)22-23-19(16(2)26-22)13-27-14-21(25)24-12-11-17-5-3-4-6-20(17)24/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.909 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -6.86505	SlogP: 5.04731	Reactive groups: 0

Topological Properties
Globularity: 0.0567802	Sterimol/B1: 2.40412	Sterimol/B2: 4.33992	Sterimol/B3: 4.73381
Sterimol/B4: 7.61311	Sterimol/L: 21.1059

Surface and Volume Properties
Accessible surface: 684.812	Positive charged surface: 413.795	Negative charged surface: 271.017	Volume: 367.125
Hydrophobic surface: 590.992	Hydrophilic surface: 93.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.