MMsINC Database Search


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MMsINC code: MMs02124522

Type: Neutral
Formula: C₁₂H₁₀FN₃S

SMILES:

S(C(Nc1cc(C)c(F)cc1)=C(C#N)C#N)C

InChI:

InChI=1/C12H10FN3S/c1-8-5-10(3-4-11(8)13)16-12(17-2)9(6-14)7-15/h3-5,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9965 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.02033	SlogP: 3.16779	Reactive groups: 0

Topological Properties
Globularity: 0.192973	Sterimol/B1: 3.32877	Sterimol/B2: 4.69493	Sterimol/B3: 4.70449
Sterimol/B4: 5.13137	Sterimol/L: 13.1614

Surface and Volume Properties
Accessible surface: 453.505	Positive charged surface: 213.896	Negative charged surface: 239.609	Volume: 229.25
Hydrophobic surface: 270.244	Hydrophilic surface: 183.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.