MMsINC Database Search


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MMsINC code: MMs02790491

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₄O₃S

SMILES:

ClC(Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C13H12Cl2N4O3S/c1-8-6-7-16-13(17-8)19-23(21,22)10-4-2-9(3-5-10)18-12(20)11(14)15/h2-7,11H,1H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3027 kcal/mol

Physical Properties
Molecular Weight: 375.236 g/mol	logS: -4.47809	SlogP: 2.74792	Reactive groups: 0

Topological Properties
Globularity: 0.108893	Sterimol/B1: 2.50309	Sterimol/B2: 2.60936	Sterimol/B3: 5.60029
Sterimol/B4: 7.47963	Sterimol/L: 16.9629

Surface and Volume Properties
Accessible surface: 567.617	Positive charged surface: 258.541	Negative charged surface: 309.076	Volume: 295.125
Hydrophobic surface: 295.065	Hydrophilic surface: 272.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.