MMsINC Database Search


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

MMsINC code: MMs03501169

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OCCCCC)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c1-2-3-7-13-24-18-10-8-9-17(14-18)15-20(16-21)25(22,23)19-11-5-4-6-12-19/h4-6,8-12,14-15H,2-3,7,13H2,1H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5148 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.85201	SlogP: 4.59398	Reactive groups: 0

Topological Properties
Globularity: 0.0831217	Sterimol/B1: 3.15498	Sterimol/B2: 4.24578	Sterimol/B3: 5.44564
Sterimol/B4: 6.58716	Sterimol/L: 18.4318

Surface and Volume Properties
Accessible surface: 633.651	Positive charged surface: 374.213	Negative charged surface: 259.438	Volume: 343.875
Hydrophobic surface: 505.228	Hydrophilic surface: 128.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.