MMsINC Database Search


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MMsINC code: MMs00165532

Type: Neutral
Formula: C₁₃H₉ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6292 kcal/mol

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

Topological Properties
Globularity: 0.110056	Sterimol/B1: 2.73834	Sterimol/B2: 3.26617	Sterimol/B3: 4.82573
Sterimol/B4: 6.906	Sterimol/L: 14.2533

Surface and Volume Properties
Accessible surface: 507.161	Positive charged surface: 183.997	Negative charged surface: 323.164	Volume: 269.875
Hydrophobic surface: 256.136	Hydrophilic surface: 251.025

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

MMs00165533
ASINEX-ZINC00792949