MMsINC Database Search


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MMsINC code: MMs00165533

Type: Ionized
Formula: C₁₃H₈ClN₂O₆S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.844 kcal/mol

Physical Properties
Molecular Weight: 355.734 g/mol	logS: -4.80109	SlogP: 1.4125	Reactive groups: 0

Topological Properties
Globularity: 0.102478	Sterimol/B1: 2.53809	Sterimol/B2: 2.88365	Sterimol/B3: 4.96646
Sterimol/B4: 6.82573	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 511.332	Positive charged surface: 162.389	Negative charged surface: 348.943	Volume: 270.625
Hydrophobic surface: 266.527	Hydrophilic surface: 244.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00165532
ASINEX-ZINC00792949