MMsINC Database Search


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MMsINC code: MMs02700213

Type: Neutral
Formula: C₁₅H₁₀N₄S

SMILES:

s1c2c(nc1/C(=C\Nc1ncccc1)/C#N)cccc2

InChI:

InChI=1/C15H10N4S/c16-9-11(10-18-14-7-3-4-8-17-14)15-19-12-5-1-2-6-13(12)20-15/h1-8,10H,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.551 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -3.17882	SlogP: 3.66788	Reactive groups: 0

Topological Properties
Globularity: 1.06514e-07	Sterimol/B1: 2.18481	Sterimol/B2: 2.18519	Sterimol/B3: 4.34221
Sterimol/B4: 5.79966	Sterimol/L: 16.7065

Surface and Volume Properties
Accessible surface: 515.866	Positive charged surface: 261.583	Negative charged surface: 254.283	Volume: 260.5
Hydrophobic surface: 380.682	Hydrophilic surface: 135.184

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.