MMsINC Database Search


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

MMsINC code: MMs01355579

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(C)C)c1ccc(-n2nc(cc2N)C)cc1

InChI:

InChI=1/C19H21N3O2S/c1-13(2)15-4-8-17(9-5-15)25(23,24)18-10-6-16(7-11-18)22-19(20)12-14(3)21-22/h4-13H,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.62 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.35323	SlogP: 3.71912	Reactive groups: 0

Topological Properties
Globularity: 0.074476	Sterimol/B1: 2.18683	Sterimol/B2: 3.99766	Sterimol/B3: 4.05741
Sterimol/B4: 8.50501	Sterimol/L: 17.9683

Surface and Volume Properties
Accessible surface: 616.645	Positive charged surface: 342.043	Negative charged surface: 274.602	Volume: 339.875
Hydrophobic surface: 458.611	Hydrophilic surface: 158.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.