MMsINC Database Search


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MMsINC code: MMs03848078

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCCN(C)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-22(19-10-3-2-4-11-19)15-7-14-21-25(23,24)20-13-12-17-8-5-6-9-18(17)16-20/h2-6,8-13,16,21H,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6943 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.02426	SlogP: 3.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0929678	Sterimol/B1: 2.1037	Sterimol/B2: 2.54551	Sterimol/B3: 6.13143
Sterimol/B4: 7.48314	Sterimol/L: 18.3042

Surface and Volume Properties
Accessible surface: 624.774	Positive charged surface: 360.594	Negative charged surface: 253.057	Volume: 345.5
Hydrophobic surface: 535.712	Hydrophilic surface: 89.062

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

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Ions/Tautomers related molecules: no related molecules available.