MMsINC Database Search


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MMsINC code: MMs01522782

Type: Neutral
Formula: C₂₂H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C22H22N2O5S/c1-24(17-7-5-4-6-8-17)30(26,27)19-12-9-16(10-13-19)22(25)23-20-14-11-18(28-2)15-21(20)29-3/h4-15H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.573 kcal/mol

Physical Properties
Molecular Weight: 426.493 g/mol	logS: -5.19305	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0651044	Sterimol/B1: 3.30313	Sterimol/B2: 4.41933	Sterimol/B3: 4.46384
Sterimol/B4: 7.09163	Sterimol/L: 20.0534

Surface and Volume Properties
Accessible surface: 681.614	Positive charged surface: 437.936	Negative charged surface: 243.678	Volume: 387.5
Hydrophobic surface: 577.848	Hydrophilic surface: 103.766

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.