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MMsINC code: MMs00211416

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H20N4O4S/c24-23(25)18-7-3-4-8-19(18)28(26,27)22-11-9-21(10-12-22)14-15-13-20-17-6-2-1-5-16(15)17/h1-8,13,20H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6499 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.1932	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.0847237	Sterimol/B1: 2.8163	Sterimol/B2: 3.10774	Sterimol/B3: 4.84829
Sterimol/B4: 6.52522	Sterimol/L: 17.1925

Surface and Volume Properties
Accessible surface: 615.335	Positive charged surface: 342.261	Negative charged surface: 269.602	Volume: 352.625
Hydrophobic surface: 458.724	Hydrophilic surface: 156.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00211417
ASINEX-ZINC00896718