MMsINC Database Search


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

MMsINC code: MMs00727066

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C(C(=O)NCCCOC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-21-14-8-13-19-18(20)17(15-9-4-2-5-10-15)22-16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3195 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.69116	SlogP: 3.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0765186	Sterimol/B1: 3.28368	Sterimol/B2: 3.90806	Sterimol/B3: 4.46321
Sterimol/B4: 6.29714	Sterimol/L: 18.1742

Surface and Volume Properties
Accessible surface: 594.315	Positive charged surface: 392.593	Negative charged surface: 201.722	Volume: 317.25
Hydrophobic surface: 523.206	Hydrophilic surface: 71.109

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.