MMsINC Database Search


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MMsINC code: MMs02709868

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O4S/c1-12-6-8-15(19(20)21)11-17(12)18-24(22,23)16-9-7-13-4-2-3-5-14(13)10-16/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7558 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -5.8753	SlogP: 3.85722	Reactive groups: 0

Topological Properties
Globularity: 0.245585	Sterimol/B1: 2.55423	Sterimol/B2: 2.98254	Sterimol/B3: 6.48674
Sterimol/B4: 7.92804	Sterimol/L: 12.3922

Surface and Volume Properties
Accessible surface: 531.519	Positive charged surface: 222.299	Negative charged surface: 297.827	Volume: 295.625
Hydrophobic surface: 382.507	Hydrophilic surface: 149.012

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.