MMsINC Database Search


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MMsINC code: MMs00908031

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(oc(C(=O)Nc3ccc(cc3C)C)c2C)cc1

InChI:

InChI=1/C22H24N2O5S/c1-14-4-6-19(15(2)12-14)23-22(25)21-16(3)18-13-17(5-7-20(18)29-21)30(26,27)24-8-10-28-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8581 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.95302	SlogP: 3.63126	Reactive groups: 0

Topological Properties
Globularity: 0.0286885	Sterimol/B1: 2.99699	Sterimol/B2: 3.36219	Sterimol/B3: 4.59202
Sterimol/B4: 5.77213	Sterimol/L: 20.9261

Surface and Volume Properties
Accessible surface: 707.164	Positive charged surface: 453.186	Negative charged surface: 248.151	Volume: 391.75
Hydrophobic surface: 606.284	Hydrophilic surface: 100.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.