MMsINC Database Search


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

MMsINC code: MMs01575841

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(CC(=O)NCc1cc(OC)ccc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H21NO2S/c1-13-7-8-14(2)17(9-13)22-12-18(20)19-11-15-5-4-6-16(10-15)21-3/h4-10H,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6621 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -5.03152	SlogP: 3.98694	Reactive groups: 0

Topological Properties
Globularity: 0.0440821	Sterimol/B1: 2.11386	Sterimol/B2: 3.88549	Sterimol/B3: 4.16957
Sterimol/B4: 7.76902	Sterimol/L: 18.3361

Surface and Volume Properties
Accessible surface: 611.631	Positive charged surface: 395.909	Negative charged surface: 215.722	Volume: 319.25
Hydrophobic surface: 523.371	Hydrophilic surface: 88.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.