MMsINC Database Search


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MMsINC code: MMs00907915

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3ccc(OC)cc3)c2C)cc1

InChI:

InChI=1/C21H24N2O5S/c1-5-23(6-2)29(25,26)17-11-12-19-18(13-17)14(3)20(28-19)21(24)22-15-7-9-16(27-4)10-8-15/h7-13H,5-6H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5473 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -5.73195	SlogP: 4.03262	Reactive groups: 0

Topological Properties
Globularity: 0.0351702	Sterimol/B1: 2.21256	Sterimol/B2: 2.63129	Sterimol/B3: 5.6188
Sterimol/B4: 6.34972	Sterimol/L: 21.9303

Surface and Volume Properties
Accessible surface: 682.227	Positive charged surface: 434.483	Negative charged surface: 242.885	Volume: 386.625
Hydrophobic surface: 534.079	Hydrophilic surface: 148.148

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.