MMsINC Database Search


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MMsINC code: MMs01312946

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C19H22N2O6S2/c22-16-11-14(21-29(25,26)18-7-4-10-28-18)8-9-15(16)19(24)27-12-17(23)20-13-5-2-1-3-6-13/h4,7-11,13,21-22H,1-3,5-6,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4123 kcal/mol

Physical Properties
Molecular Weight: 438.525 g/mol	logS: -4.67522	SlogP: 2.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0647621	Sterimol/B1: 2.64724	Sterimol/B2: 2.64995	Sterimol/B3: 5.94324
Sterimol/B4: 7.47244	Sterimol/L: 20.0386

Surface and Volume Properties
Accessible surface: 694.995	Positive charged surface: 420.695	Negative charged surface: 274.301	Volume: 376
Hydrophobic surface: 493.382	Hydrophilic surface: 201.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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.