MMsINC Database Search


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

MMsINC code: MMs01825434

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCCC)\C(=O)N=C1N1CCCCCC1

InChI:

InChI=1/C19H24N2O2S/c1-2-13-23-16-10-6-5-9-15(16)14-17-18(22)20-19(24-17)21-11-7-3-4-8-12-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4977 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.61472	SlogP: 4.3217	Reactive groups: 0

Topological Properties
Globularity: 0.0573352	Sterimol/B1: 2.56468	Sterimol/B2: 3.40205	Sterimol/B3: 4.41248
Sterimol/B4: 9.00407	Sterimol/L: 17.0609

Surface and Volume Properties
Accessible surface: 616.155	Positive charged surface: 427.387	Negative charged surface: 188.768	Volume: 338.75
Hydrophobic surface: 502.526	Hydrophilic surface: 113.629

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.