MMsINC Database Search


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

MMsINC code: MMs00572168

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(C)c1c2c(n(Cc3ccccc3)c1CC(=O)NCCO)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-25-20-16-9-5-6-10-17(16)22(14-15-7-3-2-4-8-15)18(20)13-19(24)21-11-12-23/h2-10,23H,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4834 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.51607	SlogP: 3.32887	Reactive groups: 0

Topological Properties
Globularity: 0.102036	Sterimol/B1: 2.50881	Sterimol/B2: 3.66036	Sterimol/B3: 3.66125
Sterimol/B4: 11.0051	Sterimol/L: 15.2777

Surface and Volume Properties
Accessible surface: 595.053	Positive charged surface: 366.971	Negative charged surface: 223.709	Volume: 347.25
Hydrophobic surface: 475.554	Hydrophilic surface: 119.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.