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MMsINC code: MMs01512573

Type: Neutral
Formula: C₁₉H₂₂N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(cc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H22N4O5S/c1-15-6-8-16(9-7-15)20-19(24)14-21-10-12-22(13-11-21)29(27,28)18-5-3-2-4-17(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.177 kcal/mol

Physical Properties
Molecular Weight: 418.474 g/mol	logS: -4.60575	SlogP: 1.84822	Reactive groups: 0

Topological Properties
Globularity: 0.0389321	Sterimol/B1: 2.92132	Sterimol/B2: 3.56016	Sterimol/B3: 4.00548
Sterimol/B4: 6.71062	Sterimol/L: 20.2614

Surface and Volume Properties
Accessible surface: 665.083	Positive charged surface: 388.182	Negative charged surface: 276.9	Volume: 368
Hydrophobic surface: 516.63	Hydrophilic surface: 148.453

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

MMs01512574
ENAMINE-ZINC03567959