MMsINC Database Search


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MMsINC code: MMs00234777

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S₂

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H16N2O5S2/c22-19(21-14-5-8-17-18(10-14)26-12-25-17)13-3-6-16(7-4-13)28(23,24)20-11-15-2-1-9-27-15/h1-10,20H,11-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5013 kcal/mol

Physical Properties
Molecular Weight: 416.478 g/mol	logS: -4.72252	SlogP: 3.474	Reactive groups: 0

Topological Properties
Globularity: 0.0596174	Sterimol/B1: 2.44497	Sterimol/B2: 3.81389	Sterimol/B3: 4.13424
Sterimol/B4: 7.77783	Sterimol/L: 20.1521

Surface and Volume Properties
Accessible surface: 656.655	Positive charged surface: 332.624	Negative charged surface: 324.031	Volume: 352.75
Hydrophobic surface: 477.661	Hydrophilic surface: 178.994

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.