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MMsINC code: MMs02919846

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCCc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O4S/c23-22(24)18-10-4-5-11-19(18)27(25,26)21-15-13-20(14-16-21)12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0173 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.16654	SlogP: 2.53387	Reactive groups: 0

Topological Properties
Globularity: 0.0637245	Sterimol/B1: 3.11198	Sterimol/B2: 3.44872	Sterimol/B3: 4.5
Sterimol/B4: 5.90639	Sterimol/L: 19.0972

Surface and Volume Properties
Accessible surface: 634.174	Positive charged surface: 372.889	Negative charged surface: 261.285	Volume: 354.625
Hydrophobic surface: 525.47	Hydrophilic surface: 108.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02919847
PUBCHEM-ZINC02764899