MMsINC Database Search


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MMsINC code: MMs00123943

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O5S/c19-16-10-9-15(13-3-1-2-4-14(13)16)17-24(22,23)12-7-5-11(6-8-12)18(20)21/h1-10,17,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.162 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -5.35288	SlogP: 3.2544	Reactive groups: 0

Topological Properties
Globularity: 0.337076	Sterimol/B1: 2.96023	Sterimol/B2: 3.01251	Sterimol/B3: 6.44009
Sterimol/B4: 6.79246	Sterimol/L: 12.6815

Surface and Volume Properties
Accessible surface: 515.525	Positive charged surface: 223.673	Negative charged surface: 284.006	Volume: 284.375
Hydrophobic surface: 314.114	Hydrophilic surface: 201.411

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: no related molecules available.