MMsINC Database Search


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MMsINC code: MMs00181110

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H24N2O6S/c1-4-27-16-12-10-15(11-13-16)22(29(3,25)26)14-19(23)21-18-9-7-6-8-17(18)20(24)28-5-2/h6-13H,4-5,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.698 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.3814	SlogP: 2.6667	Reactive groups: 0

Topological Properties
Globularity: 0.0516547	Sterimol/B1: 3.33717	Sterimol/B2: 4.17355	Sterimol/B3: 4.92376
Sterimol/B4: 8.5018	Sterimol/L: 20.32

Surface and Volume Properties
Accessible surface: 712.45	Positive charged surface: 451.974	Negative charged surface: 260.475	Volume: 384.875
Hydrophobic surface: 548.974	Hydrophilic surface: 163.476

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.