MMsINC Database Search


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

MMsINC code: MMs01028664

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1N(CCCC(=O)Nc2cc(cc(c2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O2S/c1-13-10-14(2)12-15(11-13)20-18(22)8-5-9-21-19(23)16-6-3-4-7-17(16)24-21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4369 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.73514	SlogP: 4.18524	Reactive groups: 0

Topological Properties
Globularity: 0.0455462	Sterimol/B1: 2.98007	Sterimol/B2: 3.22953	Sterimol/B3: 5.04015
Sterimol/B4: 6.02206	Sterimol/L: 19.3706

Surface and Volume Properties
Accessible surface: 625.866	Positive charged surface: 371.455	Negative charged surface: 254.411	Volume: 329.125
Hydrophobic surface: 550.202	Hydrophilic surface: 75.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.