MMsINC Database Search


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MMsINC code: MMs03174570

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)c([N+](=O)[O-])ccc2)c1ccccc1

InChI:

InChI=1/C16H12N2O4S/c19-18(20)16-11-5-8-13-14(16)9-4-10-15(13)17-23(21,22)12-6-2-1-3-7-12/h1-11,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.171 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -5.71483	SlogP: 3.5488	Reactive groups: 0

Topological Properties
Globularity: 0.267775	Sterimol/B1: 2.49985	Sterimol/B2: 4.41171	Sterimol/B3: 5.26837
Sterimol/B4: 6.71391	Sterimol/L: 13.2643

Surface and Volume Properties
Accessible surface: 502.343	Positive charged surface: 209.397	Negative charged surface: 284.95	Volume: 276.875
Hydrophobic surface: 352.65	Hydrophilic surface: 149.693

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.