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MMsINC code: MMs02560655

Type: Neutral
Formula: C₁₆H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)\C=C\C(O)=O)cc1

InChI:

InChI=1/C16H16N4O5S/c1-10-9-14(18-11(2)17-10)20-26(24,25)13-5-3-12(4-6-13)19-15(21)7-8-16(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3036 kcal/mol

Physical Properties
Molecular Weight: 376.393 g/mol	logS: -3.27027	SlogP: 1.47354	Reactive groups: 0

Topological Properties
Globularity: 0.0932175	Sterimol/B1: 2.35582	Sterimol/B2: 2.38356	Sterimol/B3: 6.10456
Sterimol/B4: 8.5946	Sterimol/L: 16.9694

Surface and Volume Properties
Accessible surface: 611.143	Positive charged surface: 327.551	Negative charged surface: 283.592	Volume: 321
Hydrophobic surface: 352.44	Hydrophilic surface: 258.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02560656
OTAVA-ZINC01314226