MMsINC Database Search


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MMsINC code: MMs00113805

Type: Neutral
Formula: C₁₂H₈ClFN₂O₄S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5983 kcal/mol

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

Topological Properties
Globularity: 0.268793	Sterimol/B1: 3.44504	Sterimol/B2: 3.61887	Sterimol/B3: 4.67935
Sterimol/B4: 5.79935	Sterimol/L: 12.2583

Surface and Volume Properties
Accessible surface: 471.271	Positive charged surface: 164.421	Negative charged surface: 306.85	Volume: 246.625
Hydrophobic surface: 319.767	Hydrophilic surface: 151.504

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

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Ions/Tautomers related molecules: no related molecules available.