MMsINC Database Search


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

MMsINC code: MMs01451718

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)CCC(=O)Nc1ccc(cc1)C(=O)C)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-16(26)17-10-12-18(13-11-17)24-23(27)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.175 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.93082	SlogP: 5.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0320324	Sterimol/B1: 3.38353	Sterimol/B2: 3.45397	Sterimol/B3: 5.84469
Sterimol/B4: 6.48726	Sterimol/L: 18.8579

Surface and Volume Properties
Accessible surface: 647.781	Positive charged surface: 354.652	Negative charged surface: 293.129	Volume: 369.625
Hydrophobic surface: 521.884	Hydrophilic surface: 125.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.