MMsINC Database Search


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MMsINC code: MMs01527619

Type: Neutral
Formula: C₉H₁₄N₄O₂S₂

SMILES:

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

InChI:

InChI=1/C9H14N4O2S2/c1-13(2)17(14,15)8-5-3-4-7(6-8)11-9(16)12-10/h3-6H,10H2,1-2H3,(H2,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7244 kcal/mol

Physical Properties
Molecular Weight: 274.369 g/mol	logS: -2.46274	SlogP: 0.097	Reactive groups: 0

Topological Properties
Globularity: 0.093996	Sterimol/B1: 2.06656	Sterimol/B2: 3.76787	Sterimol/B3: 4.39975
Sterimol/B4: 7.38106	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 473.065	Positive charged surface: 294.462	Negative charged surface: 178.603	Volume: 235.75
Hydrophobic surface: 246.026	Hydrophilic surface: 227.039

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.