MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01223132

Type: Neutral
Formula: C₁₂H₈ClFN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2)ccc1F

InChI:

InChI=1/C12H8ClFN2O4S/c13-11-7-10(4-5-12(11)14)21(19,20)15-8-2-1-3-9(6-8)16(17)18/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9672 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -4.86622	SlogP: 3.1881	Reactive groups: 0

Topological Properties
Globularity: 0.283869	Sterimol/B1: 3.07027	Sterimol/B2: 4.38444	Sterimol/B3: 4.9563
Sterimol/B4: 5.94325	Sterimol/L: 11.9303

Surface and Volume Properties
Accessible surface: 483.922	Positive charged surface: 161.924	Negative charged surface: 321.998	Volume: 248
Hydrophobic surface: 320.713	Hydrophilic surface: 163.209

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.