MMsINC Database Search


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

MMsINC code: MMs02790577

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1\N=C\c1nc2c(n1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H20N4O2S/c1-16-11-13-17(14-12-16)29(27,28)25-19-8-4-3-7-18(19)23-15-22-24-20-9-5-6-10-21(20)26(22)2/h3-15,25H,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8299 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.59091	SlogP: 4.79232	Reactive groups: 0

Topological Properties
Globularity: 0.182527	Sterimol/B1: 2.10712	Sterimol/B2: 3.68275	Sterimol/B3: 6.49586
Sterimol/B4: 9.21004	Sterimol/L: 15.7696

Surface and Volume Properties
Accessible surface: 675.428	Positive charged surface: 390.233	Negative charged surface: 285.195	Volume: 378.125
Hydrophobic surface: 565.89	Hydrophilic surface: 109.538

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.