MMsINC Database Search


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MMsINC code: MMs02990413

Type: Neutral
Formula: C₁₃H₁₄N₄S₂

SMILES:

s1c(SC#N)c(nc1NCCc1ccc(nc1)C)C

InChI:

InChI=1/C13H14N4S2/c1-9-3-4-11(7-16-9)5-6-15-13-17-10(2)12(19-13)18-8-14/h3-4,7H,5-6H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7626 kcal/mol

Physical Properties
Molecular Weight: 290.415 g/mol	logS: -3.61671	SlogP: 3.38269	Reactive groups: 0

Topological Properties
Globularity: 0.043278	Sterimol/B1: 3.42797	Sterimol/B2: 3.81077	Sterimol/B3: 4.8907
Sterimol/B4: 5.41473	Sterimol/L: 16.6845

Surface and Volume Properties
Accessible surface: 543.746	Positive charged surface: 319.98	Negative charged surface: 223.766	Volume: 272.5
Hydrophobic surface: 404.59	Hydrophilic surface: 139.156

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.