MMsINC Database Search


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MMsINC code: MMs02811572

Type: Neutral
Formula: C₁₆H₁₅N₃O₆S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(NC(=O)C)ccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15N3O6S/c1-11(20)17-12-5-4-6-13(9-12)18-16(21)10-26(24,25)15-8-3-2-7-14(15)19(22)23/h2-9H,10H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.412 kcal/mol

Physical Properties
Molecular Weight: 377.377 g/mol	logS: -4.52168	SlogP: 1.9656	Reactive groups: 0

Topological Properties
Globularity: 0.0250392	Sterimol/B1: 2.5817	Sterimol/B2: 3.32909	Sterimol/B3: 4.20821
Sterimol/B4: 6.23724	Sterimol/L: 19.5134

Surface and Volume Properties
Accessible surface: 595.304	Positive charged surface: 298.874	Negative charged surface: 296.429	Volume: 311
Hydrophobic surface: 399.967	Hydrophilic surface: 195.337

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.