MMsINC Database Search


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MMsINC code: MMs00118692

Type: Ionized
Formula: C₁₂H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.256 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -3.09911	SlogP: -0.1121	Reactive groups: 0

Topological Properties
Globularity: 0.284917	Sterimol/B1: 3.56889	Sterimol/B2: 3.77079	Sterimol/B3: 5.23761
Sterimol/B4: 5.72544	Sterimol/L: 11.9579

Surface and Volume Properties
Accessible surface: 455.595	Positive charged surface: 207.738	Negative charged surface: 247.857	Volume: 252.625
Hydrophobic surface: 248.46	Hydrophilic surface: 207.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00118691
ASINEX-ZINC00323742