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MMsINC code: MMs02940985

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(\C(=C\c1cc(CN2CCOCC2)c(OC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C21H22N2O4S/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.823 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.45552	SlogP: 3.13218	Reactive groups: 0

Topological Properties
Globularity: 0.0910114	Sterimol/B1: 2.14638	Sterimol/B2: 3.12502	Sterimol/B3: 5.72899
Sterimol/B4: 8.51927	Sterimol/L: 18.0064

Surface and Volume Properties
Accessible surface: 662.439	Positive charged surface: 433.382	Negative charged surface: 229.057	Volume: 369.75
Hydrophobic surface: 537.76	Hydrophilic surface: 124.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs02940986
PUBCHEM-ZINC02855829