MMsINC Database Search


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

MMsINC code: MMs01031261

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-17-8-12-20(13-9-17)24-22(19-6-4-3-5-7-19)16-23-27(25,26)21-14-10-18(2)11-15-21/h3-15,22-24H,16H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8814 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.5294	SlogP: 4.53064	Reactive groups: 0

Topological Properties
Globularity: 0.101809	Sterimol/B1: 2.78642	Sterimol/B2: 3.20677	Sterimol/B3: 5.72972
Sterimol/B4: 8.98424	Sterimol/L: 18.5487

Surface and Volume Properties
Accessible surface: 679.685	Positive charged surface: 373.995	Negative charged surface: 305.69	Volume: 374.625
Hydrophobic surface: 596.112	Hydrophilic surface: 83.573

Pharmacophoric Properties
Hydrogen bond donors: 2	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.