MMsINC Database Search


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MMsINC code: MMs01994836

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S₂

SMILES:

s1c2cc(S(=O)(=O)N3CCOCC3)ccc2nc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O5S2/c1-26-14-4-2-3-13(11-14)18(23)21-19-20-16-6-5-15(12-17(16)28-19)29(24,25)22-7-9-27-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8176 kcal/mol

Physical Properties
Molecular Weight: 433.509 g/mol	logS: -4.89714	SlogP: 2.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0266008	Sterimol/B1: 2.8264	Sterimol/B2: 3.00181	Sterimol/B3: 4.57995
Sterimol/B4: 5.56296	Sterimol/L: 21.2848

Surface and Volume Properties
Accessible surface: 674.601	Positive charged surface: 424.946	Negative charged surface: 249.655	Volume: 368.625
Hydrophobic surface: 524.919	Hydrophilic surface: 149.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.