MMsINC Database Search


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MMsINC code: MMs01527093

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H8Cl2N2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)10-5-6-11(14)12(7-10)16(17)18/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9752 kcal/mol

Physical Properties
Molecular Weight: 347.178 g/mol	logS: -5.30553	SlogP: 3.7024	Reactive groups: 0

Topological Properties
Globularity: 0.235871	Sterimol/B1: 2.53859	Sterimol/B2: 4.74769	Sterimol/B3: 5.16194
Sterimol/B4: 5.57038	Sterimol/L: 13.5131

Surface and Volume Properties
Accessible surface: 493.856	Positive charged surface: 157.297	Negative charged surface: 336.559	Volume: 259.875
Hydrophobic surface: 341.38	Hydrophilic surface: 152.476

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.