MMsINC Database Search


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

MMsINC code: MMs01851118

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C18H22N2O2S/c1-2-3-12-22-15-8-6-14(7-9-15)13-16-17(21)19-18(23-16)20-10-4-5-11-20/h6-9,13H,2-5,10-12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0868 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.7264	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0180265	Sterimol/B1: 2.77377	Sterimol/B2: 2.7754	Sterimol/B3: 3.60984
Sterimol/B4: 5.48889	Sterimol/L: 21.6717

Surface and Volume Properties
Accessible surface: 620.42	Positive charged surface: 428.81	Negative charged surface: 191.61	Volume: 324.5
Hydrophobic surface: 490.092	Hydrophilic surface: 130.328

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.