MMsINC Database Search


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MMsINC code: MMs00046155

Type: Neutral
Formula: C₈H₈N₂S₂

SMILES:

s1c2cc(N)ccc2nc1SC

InChI:

InChI=1/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9568 kcal/mol

Physical Properties
Molecular Weight: 196.298 g/mol	logS: -3.41401	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.00843631	Sterimol/B1: 2.37441	Sterimol/B2: 2.37598	Sterimol/B3: 3.51675
Sterimol/B4: 4.78267	Sterimol/L: 12.9498

Surface and Volume Properties
Accessible surface: 380.134	Positive charged surface: 196.705	Negative charged surface: 183.429	Volume: 175.125
Hydrophobic surface: 251.029	Hydrophilic surface: 129.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.