MMsINC Database Search


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MMsINC code: MMs01623393

Type: Neutral
Formula: C₁₁H₁₄N₆O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)Nn2cnnc2)ccc1

InChI:

InChI=1/C11H14N6O2S2/c1-16(2)21(18,19)10-5-3-4-9(6-10)14-11(20)15-17-7-12-13-8-17/h3-8H,1-2H3,(H2,14,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.495 kcal/mol

Physical Properties
Molecular Weight: 326.405 g/mol	logS: -2.77559	SlogP: 0.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0830741	Sterimol/B1: 2.05679	Sterimol/B2: 3.45974	Sterimol/B3: 4.27588
Sterimol/B4: 7.37891	Sterimol/L: 15.6324

Surface and Volume Properties
Accessible surface: 523.62	Positive charged surface: 328.018	Negative charged surface: 195.602	Volume: 273.75
Hydrophobic surface: 327.784	Hydrophilic surface: 195.836

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.