MMsINC Database Search


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MMsINC code: MMs00322982

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H16N2O5S/c1-3-22-15-7-5-4-6-13(15)16-23(20,21)12-9-8-11(2)14(10-12)17(18)19/h4-10,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5829 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -4.37501	SlogP: 3.10272	Reactive groups: 0

Topological Properties
Globularity: 0.270038	Sterimol/B1: 2.18132	Sterimol/B2: 3.28783	Sterimol/B3: 6.16189
Sterimol/B4: 8.02775	Sterimol/L: 13.1836

Surface and Volume Properties
Accessible surface: 542.291	Positive charged surface: 285.118	Negative charged surface: 257.174	Volume: 289.375
Hydrophobic surface: 373.934	Hydrophilic surface: 168.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.