MMsINC Database Search


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MMsINC code: MMs01614446

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1c(ccc1\C=N\Nc1ncccc1)C1CCC=C1

InChI:

InChI=1/C15H15N3S/c1-2-6-12(5-1)14-9-8-13(19-14)11-17-18-15-7-3-4-10-16-15/h1,3-5,7-12H,2,6H2,(H,16,18)/b17-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5665 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -2.98101	SlogP: 4.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0318049	Sterimol/B1: 3.36785	Sterimol/B2: 3.81622	Sterimol/B3: 3.90471
Sterimol/B4: 6.0105	Sterimol/L: 16.3879

Surface and Volume Properties
Accessible surface: 536.349	Positive charged surface: 339.445	Negative charged surface: 196.904	Volume: 266.875
Hydrophobic surface: 439.519	Hydrophilic surface: 96.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.