MMsINC Database Search


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MMsINC code: MMs02320200

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(Cl)c1N

InChI:

InChI=1/C12H11Cl2N3O2S/c13-10-5-8(6-11(14)12(10)16)17-20(18,19)9-3-1-7(15)2-4-9/h1-6,17H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2417 kcal/mol

Physical Properties
Molecular Weight: 332.211 g/mol	logS: -3.95706	SlogP: 2.9586	Reactive groups: 0

Topological Properties
Globularity: 0.153289	Sterimol/B1: 2.59915	Sterimol/B2: 3.50281	Sterimol/B3: 5.436
Sterimol/B4: 6.43591	Sterimol/L: 12.8968

Surface and Volume Properties
Accessible surface: 500.694	Positive charged surface: 228.098	Negative charged surface: 272.596	Volume: 262.375
Hydrophobic surface: 309.795	Hydrophilic surface: 190.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.