MMsINC Database Search


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MMsINC code: MMs00045649

Type: Neutral
Formula: C₁₃H₉Cl₂N₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc3c([nH]nc3Cl)cc2)cc1

InChI:

InChI=1/C13H9Cl2N3O2S/c14-8-1-4-10(5-2-8)21(19,20)18-9-3-6-12-11(7-9)13(15)17-16-12/h1-7,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5747 kcal/mol

Physical Properties
Molecular Weight: 342.206 g/mol	logS: -5.10928	SlogP: 3.6705	Reactive groups: 0

Topological Properties
Globularity: 0.242927	Sterimol/B1: 4.3874	Sterimol/B2: 4.61437	Sterimol/B3: 4.6493
Sterimol/B4: 5.75022	Sterimol/L: 12.4442

Surface and Volume Properties
Accessible surface: 508.743	Positive charged surface: 184.063	Negative charged surface: 319.846	Volume: 265.125
Hydrophobic surface: 356.931	Hydrophilic surface: 151.812

Pharmacophoric Properties
Hydrogen bond donors: 3	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.