MMsINC Database Search


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

MMsINC code: MMs03236811

Type: Neutral
Formula: C₂₂H₂₂N₄S

SMILES:

S(C(n1nnc2c1cccc2)(CCCC)c1cccnc1)c1ccccc1

InChI:

InChI=1/C22H22N4S/c1-2-3-15-22(18-10-9-16-23-17-18,27-19-11-5-4-6-12-19)26-21-14-8-7-13-20(21)24-25-26/h4-14,16-17H,2-3,15H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.2 kcal/mol

Physical Properties
Molecular Weight: 374.512 g/mol	logS: -5.99155	SlogP: 5.8214	Reactive groups: 0

Topological Properties
Globularity: 0.214303	Sterimol/B1: 2.17532	Sterimol/B2: 3.26369	Sterimol/B3: 5.35982
Sterimol/B4: 11.1044	Sterimol/L: 15.2376

Surface and Volume Properties
Accessible surface: 606.976	Positive charged surface: 357.945	Negative charged surface: 249.03	Volume: 365.625
Hydrophobic surface: 502.008	Hydrophilic surface: 104.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.