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MMsINC code: MMs03111860

Type: Neutral
Formula: C₁₃H₁₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncc([N+](=O)[O-])cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H12N4O5S/c1-9(18)15-10-2-5-12(6-3-10)23(21,22)16-13-7-4-11(8-14-13)17(19)20/h2-8H,1H3,(H,14,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3973 kcal/mol

Physical Properties
Molecular Weight: 336.328 g/mol	logS: -3.09952	SlogP: 1.749	Reactive groups: 0

Topological Properties
Globularity: 0.0753467	Sterimol/B1: 2.8447	Sterimol/B2: 4.10844	Sterimol/B3: 4.50953
Sterimol/B4: 7.06217	Sterimol/L: 15.615

Surface and Volume Properties
Accessible surface: 525.916	Positive charged surface: 255.038	Negative charged surface: 270.878	Volume: 272
Hydrophobic surface: 301.288	Hydrophilic surface: 224.628

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.