MMsINC Database Search


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MMsINC code: MMs02909880

Type: Neutral
Formula: C₁₆H₁₄N₄O₈S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ccc([N+](=O)[O-])cc1[N+
](=O)[O-]

InChI:

InChI=1/C16H14N4O8S/c1-10(21)17-11-2-4-12(5-3-11)18-16(22)9-29(27,28)15-7-6-13(19(23)24)8-14(15)20(25)26/h2-8H,9H2,1H3,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.321 kcal/mol

Physical Properties
Molecular Weight: 422.374 g/mol	logS: -5.31191	SlogP: 1.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0244489	Sterimol/B1: 3.22861	Sterimol/B2: 3.88882	Sterimol/B3: 4.46894
Sterimol/B4: 4.47627	Sterimol/L: 21.2995

Surface and Volume Properties
Accessible surface: 622.845	Positive charged surface: 276.484	Negative charged surface: 346.362	Volume: 329.875
Hydrophobic surface: 345.361	Hydrophilic surface: 277.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.