MMsINC Database Search


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MMsINC code: MMs01338324

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S\C(\Nc1ccc(cc1C)C)=C(/C(=O)N)\C#N

InChI:

InChI=1/C12H13N3OS/c1-7-3-4-10(8(2)5-7)15-12(17)9(6-13)11(14)16/h3-5,15,17H,1-2H3,(H2,14,16)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0805 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -4.09704	SlogP: 1.86562	Reactive groups: 1

Topological Properties
Globularity: 0.0996043	Sterimol/B1: 2.6453	Sterimol/B2: 3.32235	Sterimol/B3: 4.92631
Sterimol/B4: 5.50608	Sterimol/L: 13.1131

Surface and Volume Properties
Accessible surface: 456.923	Positive charged surface: 247.984	Negative charged surface: 208.939	Volume: 235.25
Hydrophobic surface: 249.926	Hydrophilic surface: 206.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.