MMsINC Database Search


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

MMsINC code: MMs02590720

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

S\C(=N/N=C/c1cc(OCC)c(OCc2ccccc2)cc1)\Nc1ccccc1

InChI:

InChI=1/C23H23N3O2S/c1-2-27-22-15-19(13-14-21(22)28-17-18-9-5-3-6-10-18)16-24-26-23(29)25-20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H2,25,26,29)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.18 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -6.92917	SlogP: 5.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0243179	Sterimol/B1: 2.4149	Sterimol/B2: 3.38063	Sterimol/B3: 3.85159
Sterimol/B4: 10.6143	Sterimol/L: 22.0256

Surface and Volume Properties
Accessible surface: 761.139	Positive charged surface: 451.409	Negative charged surface: 309.73	Volume: 399.75
Hydrophobic surface: 621.673	Hydrophilic surface: 139.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.