MMsINC Database Search


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MMsINC code: MMs01459315

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C18H20N2O6S/c1-19-27(23,24)15-8-5-7-13(10-15)18(22)26-12-17(21)20-11-14-6-3-4-9-16(14)25-2/h3-10,19H,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4122 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.59544	SlogP: 1.3429	Reactive groups: 0

Topological Properties
Globularity: 0.0428202	Sterimol/B1: 2.31931	Sterimol/B2: 3.7629	Sterimol/B3: 4.21111
Sterimol/B4: 6.58198	Sterimol/L: 20.0583

Surface and Volume Properties
Accessible surface: 670.322	Positive charged surface: 431.656	Negative charged surface: 238.666	Volume: 350.5
Hydrophobic surface: 486.58	Hydrophilic surface: 183.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.