MMsINC Database Search


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MMsINC code: MMs00048587

Type: Neutral
Formula: C₁₂H₉NO₄S

SMILES:

S(=O)(=O)(c1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.748 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -4.13966	SlogP: 2.4276	Reactive groups: 0

Topological Properties
Globularity: 0.177444	Sterimol/B1: 2.23346	Sterimol/B2: 3.55712	Sterimol/B3: 5.11583
Sterimol/B4: 5.36462	Sterimol/L: 11.9802

Surface and Volume Properties
Accessible surface: 419.619	Positive charged surface: 174.421	Negative charged surface: 245.198	Volume: 216.875
Hydrophobic surface: 318.629	Hydrophilic surface: 100.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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.