MMsINC Database Search


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MMsINC code: MMs00219187

Type: Neutral
Formula: C₁₂H₁₃Cl₂N₃O₂S₂

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1sc(nn1)C(C)(C)C

InChI:

InChI=1/C12H13Cl2N3O2S2/c1-12(2,3)10-15-16-11(20-10)17-21(18,19)9-6-7(13)4-5-8(9)14/h4-6H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2675 kcal/mol

Physical Properties
Molecular Weight: 366.293 g/mol	logS: -5.05111	SlogP: 3.9432	Reactive groups: 0

Topological Properties
Globularity: 0.136405	Sterimol/B1: 3.49362	Sterimol/B2: 3.66292	Sterimol/B3: 4.49475
Sterimol/B4: 6.53159	Sterimol/L: 12.8319

Surface and Volume Properties
Accessible surface: 540.274	Positive charged surface: 222.82	Negative charged surface: 317.454	Volume: 288.375
Hydrophobic surface: 389.229	Hydrophilic surface: 151.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.