MMsINC Database Search


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

MMsINC code: MMs00983069

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NC1CCCCC1)cccc3C

InChI:

InChI=1/C19H21NO2S/c1-12-6-5-9-15-17(12)18-13(11-22-15)10-16(23-18)19(21)20-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8552 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.8507	SlogP: 4.94482	Reactive groups: 0

Topological Properties
Globularity: 0.0342627	Sterimol/B1: 2.27896	Sterimol/B2: 3.14188	Sterimol/B3: 3.89232
Sterimol/B4: 7.57522	Sterimol/L: 17.8412

Surface and Volume Properties
Accessible surface: 573.744	Positive charged surface: 375.484	Negative charged surface: 198.26	Volume: 315.125
Hydrophobic surface: 510.53	Hydrophilic surface: 63.214

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.