MMsINC Database Search


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MMsINC code: MMs01526756

Type: Neutral
Formula: C₁₃H₁₀N₂O₇S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N2O7S/c16-12-6-8(4-5-11(12)13(17)18)14-23(21,22)10-3-1-2-9(7-10)15(19)20/h1-7,14,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.219 kcal/mol

Physical Properties
Molecular Weight: 338.296 g/mol	logS: -3.4444	SlogP: 1.7994	Reactive groups: 0

Topological Properties
Globularity: 0.18948	Sterimol/B1: 2.59358	Sterimol/B2: 2.69494	Sterimol/B3: 5.5778
Sterimol/B4: 6.68308	Sterimol/L: 14.3149

Surface and Volume Properties
Accessible surface: 509.886	Positive charged surface: 230.725	Negative charged surface: 279.161	Volume: 260.625
Hydrophobic surface: 214.09	Hydrophilic surface: 295.796

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01526757
ENAMINE-ZINC03884700