MMsINC Database Search


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MMsINC code: MMs01228286

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1N

InChI:

InChI=1/C12H10Cl2N2O2S/c13-10-6-8(7-11(14)12(10)15)16-19(17,18)9-4-2-1-3-5-9/h1-7,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7637 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -4.23618	SlogP: 3.3764	Reactive groups: 0

Topological Properties
Globularity: 0.176066	Sterimol/B1: 2.55517	Sterimol/B2: 3.36953	Sterimol/B3: 4.50738
Sterimol/B4: 6.75824	Sterimol/L: 12.2814

Surface and Volume Properties
Accessible surface: 479.317	Positive charged surface: 198.86	Negative charged surface: 280.457	Volume: 252.5
Hydrophobic surface: 349.83	Hydrophilic surface: 129.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.