MMsINC Database Search


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MMsINC code: MMs02671356

Type: Neutral
Formula: C₁₃H₁₇N₅O₂S₂

SMILES:

S(C)c1nc(NS(=O)(=O)c2ccc(N)cc2)c(N(C)C)cn1

InChI:

InChI=1/C13H17N5O2S2/c1-18(2)11-8-15-13(21-3)16-12(11)17-22(19,20)10-6-4-9(14)5-7-10/h4-8H,14H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7998 kcal/mol

Physical Properties
Molecular Weight: 339.444 g/mol	logS: -3.53227	SlogP: 1.6475	Reactive groups: 0

Topological Properties
Globularity: 0.166289	Sterimol/B1: 1.969	Sterimol/B2: 3.0782	Sterimol/B3: 6.67148
Sterimol/B4: 8.80935	Sterimol/L: 13.5176

Surface and Volume Properties
Accessible surface: 550.928	Positive charged surface: 363.316	Negative charged surface: 187.612	Volume: 295.875
Hydrophobic surface: 364.453	Hydrophilic surface: 186.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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.