MMsINC Database Search


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MMsINC code: MMs02815868

Type: Neutral
Formula: C₈H₁₀N₄S₂

SMILES:

S=C1N(C=Nc2nc[nH]c12)CCSC

InChI:

InChI=1/C8H10N4S2/c1-14-3-2-12-5-11-7-6(8(12)13)9-4-10-7/h4-5H,2-3H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5638 kcal/mol

Physical Properties
Molecular Weight: 226.328 g/mol	logS: -3.2953	SlogP: 1.4236	Reactive groups: 0

Topological Properties
Globularity: 0.0756599	Sterimol/B1: 2.30712	Sterimol/B2: 3.61354	Sterimol/B3: 4.40363
Sterimol/B4: 4.71923	Sterimol/L: 14.1416

Surface and Volume Properties
Accessible surface: 413.884	Positive charged surface: 249.452	Negative charged surface: 164.432	Volume: 197.875
Hydrophobic surface: 212.749	Hydrophilic surface: 201.135

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.