MMsINC Database Search


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MMsINC code: MMs02130889

Type: Neutral
Formula: C₁₅H₁₀N₄S₂

SMILES:

s1cccc1-c1nc(nc(SC)c1C#N)-c1cccnc1

InChI:

InChI=1/C15H10N4S2/c1-20-15-11(8-16)13(12-5-3-7-21-12)18-14(19-15)10-4-2-6-17-9-10/h2-7,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6635 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -5.41658	SlogP: 3.86068	Reactive groups: 0

Topological Properties
Globularity: 0.0157955	Sterimol/B1: 2.47065	Sterimol/B2: 2.49204	Sterimol/B3: 3.21633
Sterimol/B4: 8.91391	Sterimol/L: 14.5857

Surface and Volume Properties
Accessible surface: 511.471	Positive charged surface: 264.999	Negative charged surface: 241.269	Volume: 278.375
Hydrophobic surface: 377.858	Hydrophilic surface: 133.613

Pharmacophoric Properties
Hydrogen bond donors: 0	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.