MMsINC Database Search


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

MMsINC code: MMs03369574

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2ccccc2C)cc1

InChI:

InChI=1/C22H20N2O2S/c1-17-6-2-3-8-19(17)16-23-20-10-12-21(13-11-20)27(25,26)24-15-14-18-7-4-5-9-22(18)24/h2-13,16H,14-15H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.522 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.70483	SlogP: 4.49699	Reactive groups: 0

Topological Properties
Globularity: 0.0610132	Sterimol/B1: 2.79833	Sterimol/B2: 3.77444	Sterimol/B3: 4.90497
Sterimol/B4: 6.83925	Sterimol/L: 18.1247

Surface and Volume Properties
Accessible surface: 633.305	Positive charged surface: 357.823	Negative charged surface: 275.482	Volume: 358.75
Hydrophobic surface: 566.195	Hydrophilic surface: 67.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.