MMsINC Database Search


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MMsINC code: MMs00523329

Type: Neutral
Formula: C₈H₉N₅S₂

SMILES:

S(Cc1ncccc1)c1nnc(S)n1N

InChI:

InChI=1/C8H9N5S2/c9-13-7(14)11-12-8(13)15-5-6-3-1-2-4-10-6/h1-4H,5,9H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7473 kcal/mol

Physical Properties
Molecular Weight: 239.327 g/mol	logS: -3.86885	SlogP: 1.2343	Reactive groups: 0

Topological Properties
Globularity: 0.0720311	Sterimol/B1: 2.61116	Sterimol/B2: 3.27805	Sterimol/B3: 3.94841
Sterimol/B4: 4.79745	Sterimol/L: 15.3151

Surface and Volume Properties
Accessible surface: 442.397	Positive charged surface: 240.801	Negative charged surface: 201.596	Volume: 204.25
Hydrophobic surface: 222.563	Hydrophilic surface: 219.834

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.