MMsINC Database Search


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MMsINC code: MMs01968495

Type: Neutral
Formula: C₁₆H₁₄N₄O₅S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1cc(ccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H14N4O5S/c1-11-5-4-6-12(9-11)16-18-15(25-19-16)10-17-26(23,24)14-8-3-2-7-13(14)20(21)22/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6293 kcal/mol

Physical Properties
Molecular Weight: 374.377 g/mol	logS: -6.05376	SlogP: 2.69812	Reactive groups: 0

Topological Properties
Globularity: 0.048803	Sterimol/B1: 3.71251	Sterimol/B2: 4.07109	Sterimol/B3: 4.38334
Sterimol/B4: 5.30612	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 594.51	Positive charged surface: 275.698	Negative charged surface: 318.812	Volume: 310.75
Hydrophobic surface: 411.284	Hydrophilic surface: 183.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.