MMsINC Database Search


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MMsINC code: MMs01526790

Type: Neutral
Formula: C₁₃H₉ClN₂O₆S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H9ClN2O6S/c14-10-6-5-8(16(19)20)7-12(10)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5056 kcal/mol

Physical Properties
Molecular Weight: 356.742 g/mol	logS: -4.54064	SlogP: 2.7472	Reactive groups: 0

Topological Properties
Globularity: 0.110474	Sterimol/B1: 2.49999	Sterimol/B2: 3.3137	Sterimol/B3: 4.74691
Sterimol/B4: 7.61808	Sterimol/L: 14.2388

Surface and Volume Properties
Accessible surface: 502.834	Positive charged surface: 183.637	Negative charged surface: 319.197	Volume: 267.75
Hydrophobic surface: 270.553	Hydrophilic surface: 232.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01526791
ENAMINE-ZINC03884730