MMsINC Database Search


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MMsINC code: MMs00322978

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H16N2O4S/c1-10-4-6-13(8-12(10)3)16-22(20,21)14-7-5-11(2)15(9-14)17(18)19/h4-9,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5281 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.94526	SlogP: 3.32086	Reactive groups: 0

Topological Properties
Globularity: 0.216371	Sterimol/B1: 2.93555	Sterimol/B2: 3.37841	Sterimol/B3: 4.97392
Sterimol/B4: 7.42611	Sterimol/L: 13.3

Surface and Volume Properties
Accessible surface: 519.564	Positive charged surface: 259.798	Negative charged surface: 259.766	Volume: 281.625
Hydrophobic surface: 374.052	Hydrophilic surface: 145.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.