MMsINC Database Search


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MMsINC code: MMs00169933

Type: Neutral
Formula: C₂₁H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1269 kcal/mol

Physical Properties
Molecular Weight: 432.497 g/mol	logS: -4.60657	SlogP: 2.6653	Reactive groups: 0

Topological Properties
Globularity: 0.027878	Sterimol/B1: 3.24057	Sterimol/B2: 3.62692	Sterimol/B3: 4.61293
Sterimol/B4: 5.6856	Sterimol/L: 24.0907

Surface and Volume Properties
Accessible surface: 734.431	Positive charged surface: 469.092	Negative charged surface: 265.339	Volume: 391.5
Hydrophobic surface: 559.498	Hydrophilic surface: 174.933

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.