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MMsINC code: MMs03190468

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2)cc1

InChI:

InChI=1/C18H20N4O5S/c19-28(26,27)15-7-5-14(6-8-15)20-18(23)13-4-9-16(17(12-13)22(24)25)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)(H2,19,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.862 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -5.05327	SlogP: 2.4848	Reactive groups: 0

Topological Properties
Globularity: 0.0357904	Sterimol/B1: 3.538	Sterimol/B2: 3.86748	Sterimol/B3: 4.45058
Sterimol/B4: 4.90363	Sterimol/L: 20.1881

Surface and Volume Properties
Accessible surface: 624.599	Positive charged surface: 351.163	Negative charged surface: 273.436	Volume: 346.25
Hydrophobic surface: 384.037	Hydrophilic surface: 240.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03190469
PUBCHEM-ZINC05028008