MMsINC Database Search


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

MMsINC code: MMs00983225

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1ccc(cc1)C)cccc3C

InChI:

InChI=1/C22H21NO2S/c1-14-6-8-16(9-7-14)10-11-23-22(24)19-12-17-13-25-18-5-3-4-15(2)20(18)21(17)26-19/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3084 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.68285	SlogP: 5.16321	Reactive groups: 0

Topological Properties
Globularity: 0.0239029	Sterimol/B1: 3.5746	Sterimol/B2: 3.68416	Sterimol/B3: 5.00482
Sterimol/B4: 5.09111	Sterimol/L: 20.9283

Surface and Volume Properties
Accessible surface: 644.374	Positive charged surface: 382.638	Negative charged surface: 261.737	Volume: 352.625
Hydrophobic surface: 575.461	Hydrophilic surface: 68.913

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.