MMsINC Database Search


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MMsINC code: MMs03228047

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.919 kcal/mol

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

Topological Properties
Globularity: 0.204507	Sterimol/B1: 3.58011	Sterimol/B2: 4.10858	Sterimol/B3: 4.26112
Sterimol/B4: 6.27136	Sterimol/L: 13.8389

Surface and Volume Properties
Accessible surface: 520.246	Positive charged surface: 222.074	Negative charged surface: 289.542	Volume: 278.75
Hydrophobic surface: 357.363	Hydrophilic surface: 162.883

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.