MMsINC Database Search


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MMsINC code: MMs00107699

Type: Neutral
Formula: C₈H₈N₄S₂

SMILES:

s1c(nnc1SCc1ncccc1)N

InChI:

InChI=1/C8H8N4S2/c9-7-11-12-8(14-7)13-5-6-3-1-2-4-10-6/h1-4H,5H2,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1848 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -3.32979	SlogP: 2.074	Reactive groups: 0

Topological Properties
Globularity: 0.0307392	Sterimol/B1: 2.47304	Sterimol/B2: 2.96401	Sterimol/B3: 3.51049
Sterimol/B4: 4.83375	Sterimol/L: 15.1005

Surface and Volume Properties
Accessible surface: 423.206	Positive charged surface: 229.555	Negative charged surface: 193.651	Volume: 192.875
Hydrophobic surface: 241.049	Hydrophilic surface: 182.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.