MMsINC Database Search


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MMsINC code: MMs03255961

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C(OC)=O)C(OC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C19H16N2O6S/c1-26-18(22)13-8-9-14(19(23)27-2)15(11-13)21-28(24,25)16-7-3-5-12-6-4-10-20-17(12)16/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1337 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -4.39872	SlogP: 2.6088	Reactive groups: 0

Topological Properties
Globularity: 0.146689	Sterimol/B1: 2.4396	Sterimol/B2: 3.4256	Sterimol/B3: 5.46509
Sterimol/B4: 11.3373	Sterimol/L: 14.9933

Surface and Volume Properties
Accessible surface: 607.507	Positive charged surface: 402.861	Negative charged surface: 200.097	Volume: 342.875
Hydrophobic surface: 480.237	Hydrophilic surface: 127.27

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.