MMsINC Database Search


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MMsINC code: MMs03455626

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9193 kcal/mol

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

Topological Properties
Globularity: 0.307335	Sterimol/B1: 3.73184	Sterimol/B2: 4.14762	Sterimol/B3: 4.80589
Sterimol/B4: 5.72481	Sterimol/L: 12.5542

Surface and Volume Properties
Accessible surface: 494.445	Positive charged surface: 142.921	Negative charged surface: 351.524	Volume: 259.5
Hydrophobic surface: 351.772	Hydrophilic surface: 142.673

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.