MMsINC Database Search


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MMsINC code: MMs03394494

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1OC)\C=C/C(O)=O

InChI:

InChI=1/C16H16N2O5S/c1-23-14-6-4-12(5-7-16(19)20)9-15(14)24(21,22)18-11-13-3-2-8-17-10-13/h2-10,18H,11H2,1H3,(H,19,20)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8075 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -2.25822	SlogP: 1.9329	Reactive groups: 0

Topological Properties
Globularity: 0.174152	Sterimol/B1: 2.09391	Sterimol/B2: 2.22456	Sterimol/B3: 7.02405
Sterimol/B4: 7.34092	Sterimol/L: 15.8998

Surface and Volume Properties
Accessible surface: 561.867	Positive charged surface: 349.896	Negative charged surface: 211.971	Volume: 301.875
Hydrophobic surface: 382.988	Hydrophilic surface: 178.879

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.