MMsINC Database Search


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

MMsINC code: MMs02170921

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccc(N2CCN(CC2)C)cc1)c1ccccc1C

InChI:

InChI=1/C19H25N3O2S/c1-16-5-3-4-6-19(16)25(23,24)20-15-17-7-9-18(10-8-17)22-13-11-21(2)12-14-22/h3-10,20H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.94 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.12537	SlogP: 2.49172	Reactive groups: 0

Topological Properties
Globularity: 0.0494298	Sterimol/B1: 2.12144	Sterimol/B2: 3.01971	Sterimol/B3: 5.71577
Sterimol/B4: 5.936	Sterimol/L: 18.896

Surface and Volume Properties
Accessible surface: 621.868	Positive charged surface: 415.76	Negative charged surface: 206.108	Volume: 348.5
Hydrophobic surface: 531.348	Hydrophilic surface: 90.52

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

MMs02170922
MAYBRIDGE-ZINC04362622