MMsINC Database Search


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MMsINC code: MMs00190397

Type: Neutral
Formula: C₂₂H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C22H22N2O5S/c1-28-21-11-10-20(18-4-2-3-5-19(18)21)23-22(25)16-6-8-17(9-7-16)30(26,27)24-12-14-29-15-13-24/h2-11H,12-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.619 kcal/mol

Physical Properties
Molecular Weight: 426.493 g/mol	logS: -5.48817	SlogP: 3.1216	Reactive groups: 0

Topological Properties
Globularity: 0.0336352	Sterimol/B1: 2.08997	Sterimol/B2: 3.23677	Sterimol/B3: 4.93268
Sterimol/B4: 8.10515	Sterimol/L: 19.8606

Surface and Volume Properties
Accessible surface: 675.818	Positive charged surface: 429.246	Negative charged surface: 235.715	Volume: 384.25
Hydrophobic surface: 570.899	Hydrophilic surface: 104.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.