MMsINC Database Search


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

MMsINC code: MMs00706776

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCCCCC1

InChI:

InChI=1/C20H26N2O2S/c1-2-3-14-24-17-10-8-16(9-11-17)15-18-19(23)21-20(25-18)22-12-6-4-5-7-13-22/h8-11,15H,2-7,12-14H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8133 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.12994	SlogP: 4.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0224989	Sterimol/B1: 3.25919	Sterimol/B2: 3.48998	Sterimol/B3: 3.72905
Sterimol/B4: 5.61606	Sterimol/L: 21.2929

Surface and Volume Properties
Accessible surface: 654.32	Positive charged surface: 457.404	Negative charged surface: 196.916	Volume: 357.75
Hydrophobic surface: 530.908	Hydrophilic surface: 123.412

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.