MMsINC Database Search


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MMsINC code: MMs03178450

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9859 kcal/mol

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

Topological Properties
Globularity: 0.249919	Sterimol/B1: 4.11131	Sterimol/B2: 4.72479	Sterimol/B3: 4.91445
Sterimol/B4: 5.63249	Sterimol/L: 12.2195

Surface and Volume Properties
Accessible surface: 500.891	Positive charged surface: 147.955	Negative charged surface: 352.936	Volume: 260.75
Hydrophobic surface: 337.933	Hydrophilic surface: 162.958

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.