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MMsINC code: MMs03306411

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H20N4O5S/c1-20-8-10-21(11-9-20)28(26,27)17-7-2-4-14(12-17)18(23)19-15-5-3-6-16(13-15)22(24)25/h2-7,12-13H,8-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.377 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -4.10539	SlogP: 1.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0274028	Sterimol/B1: 2.22329	Sterimol/B2: 3.26539	Sterimol/B3: 5.16329
Sterimol/B4: 7.35759	Sterimol/L: 20.2145

Surface and Volume Properties
Accessible surface: 637.535	Positive charged surface: 368.062	Negative charged surface: 269.474	Volume: 350.75
Hydrophobic surface: 460.688	Hydrophilic surface: 176.847

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

MMs03306412
PUBCHEM-ZINC05557906