MMsINC Database Search


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MMsINC code: MMs02917211

Type: Neutral
Formula: C₁₂H₁₅FN₂S

SMILES:

S=C(NC1CCCC1)Nc1ccc(F)cc1

InChI:

InChI=1/C12H15FN2S/c13-9-5-7-11(8-6-9)15-12(16)14-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7875 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -3.89573	SlogP: 3.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0486444	Sterimol/B1: 2.53325	Sterimol/B2: 3.10454	Sterimol/B3: 3.72946
Sterimol/B4: 5.22148	Sterimol/L: 14.5655

Surface and Volume Properties
Accessible surface: 453.037	Positive charged surface: 274.308	Negative charged surface: 178.729	Volume: 225.375
Hydrophobic surface: 373.239	Hydrophilic surface: 79.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.