MMsINC Database Search


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MMsINC code: MMs01231033

Type: Neutral
Formula: C₁₂H₈ClFN₂O₄S

SMILES:

Clc1cc(F)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0555 kcal/mol

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

Topological Properties
Globularity: 0.173296	Sterimol/B1: 3.21864	Sterimol/B2: 3.29935	Sterimol/B3: 4.9678
Sterimol/B4: 5.97712	Sterimol/L: 12.0693

Surface and Volume Properties
Accessible surface: 462.505	Positive charged surface: 152.729	Negative charged surface: 309.776	Volume: 246
Hydrophobic surface: 335.186	Hydrophilic surface: 127.319

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.