MMsINC Database Search


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

MMsINC code: MMs00477020

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)N1CCCC1C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H20N2O2S/c21-17(19-11-10-14-6-2-1-3-7-14)15-8-4-12-20(15)18(22)16-9-5-13-23-16/h1-3,5-7,9,13,15H,4,8,10-12H2,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9885 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.78601	SlogP: 2.71157	Reactive groups: 0

Topological Properties
Globularity: 0.0417772	Sterimol/B1: 3.04426	Sterimol/B2: 3.93177	Sterimol/B3: 4.25993
Sterimol/B4: 6.33993	Sterimol/L: 18.1437

Surface and Volume Properties
Accessible surface: 592.664	Positive charged surface: 351.187	Negative charged surface: 241.477	Volume: 314.5
Hydrophobic surface: 536.778	Hydrophilic surface: 55.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.