MMsINC Database Search


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MMsINC code: MMs02147485

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5506 kcal/mol

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

Topological Properties
Globularity: 0.177367	Sterimol/B1: 2.62319	Sterimol/B2: 4.23808	Sterimol/B3: 5.43587
Sterimol/B4: 6.18271	Sterimol/L: 13.1555

Surface and Volume Properties
Accessible surface: 489.44	Positive charged surface: 200.428	Negative charged surface: 289.012	Volume: 254
Hydrophobic surface: 344.815	Hydrophilic surface: 144.625

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.