MMsINC Database Search


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MMsINC code: MMs02768670

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N\N=C\c1cc(CC=C)c(O)c(OCC)c1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O4S/c1-3-7-19-12-16(13-21(22(19)25)28-4-2)15-23-24-29(26,27)20-11-10-17-8-5-6-9-18(17)14-20/h3,5-6,8-15,24-25H,1,4,7H2,2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.515 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -6.56432	SlogP: 3.98497	Reactive groups: 0

Topological Properties
Globularity: 0.0932156	Sterimol/B1: 2.03181	Sterimol/B2: 3.61749	Sterimol/B3: 5.31165
Sterimol/B4: 10.2406	Sterimol/L: 17.1585

Surface and Volume Properties
Accessible surface: 675.75	Positive charged surface: 380.667	Negative charged surface: 283.797	Volume: 385
Hydrophobic surface: 458.227	Hydrophilic surface: 217.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.