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MMsINC code: MMs01223229

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(CC(O)=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCC1

InChI:

InChI=1/C14H16N2O5S/c17-13(18)9-22-12-5-4-10(8-11(12)16(20)21)14(19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3214 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -3.98664	SlogP: 2.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0605179	Sterimol/B1: 2.43295	Sterimol/B2: 4.1016	Sterimol/B3: 4.3406
Sterimol/B4: 6.16574	Sterimol/L: 16.1312

Surface and Volume Properties
Accessible surface: 531.282	Positive charged surface: 308.753	Negative charged surface: 222.529	Volume: 276.875
Hydrophobic surface: 303.024	Hydrophilic surface: 228.258

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

MMs01223230
ENAMINE-ZINC00078121