MMsINC Database Search


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MMsINC code: MMs02543347

Type: Neutral
Formula: C₁₁H₉N₃S₄

SMILES:

s1c2c(nc1SCS\C(\SC)=N\C#N)cccc2

InChI:

InChI=1/C11H9N3S4/c1-15-10(13-6-12)16-7-17-11-14-8-4-2-3-5-9(8)18-11/h2-5H,7H2,1H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6664 kcal/mol

Physical Properties
Molecular Weight: 311.478 g/mol	logS: -6.35376	SlogP: 4.27918	Reactive groups: 0

Topological Properties
Globularity: 0.080769	Sterimol/B1: 2.72767	Sterimol/B2: 2.75958	Sterimol/B3: 4.77276
Sterimol/B4: 6.54389	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 511.484	Positive charged surface: 245.849	Negative charged surface: 265.635	Volume: 261
Hydrophobic surface: 293.789	Hydrophilic surface: 217.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.