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MMsINC code: MMs01563627

Type: Neutral
Formula: C₁₁H₁₄N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C11H14N2O4S/c1-18(16,17)9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.634 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -2.79559	SlogP: 1.5985	Reactive groups: 0

Topological Properties
Globularity: 0.108491	Sterimol/B1: 2.62912	Sterimol/B2: 2.91304	Sterimol/B3: 4.27467
Sterimol/B4: 6.23732	Sterimol/L: 13.2822

Surface and Volume Properties
Accessible surface: 450.124	Positive charged surface: 249.602	Negative charged surface: 200.522	Volume: 228.5
Hydrophobic surface: 297.376	Hydrophilic surface: 152.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.