MMsINC Database Search


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MMsINC code: MMs03005687

Type: Neutral
Formula: C₁₈H₁₃FN₂OS₂

SMILES:

S(\C(\S\C=C\C(=O)c1ccccc1F)=N/C#N)Cc1ccccc1

InChI:

InChI=1/C18H13FN2OS2/c19-16-9-5-4-8-15(16)17(22)10-11-23-18(21-13-20)24-12-14-6-2-1-3-7-14/h1-11H,12H2/b11-10+,21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.073 kcal/mol

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -6.98037	SlogP: 5.29218	Reactive groups: 1

Topological Properties
Globularity: 0.0330729	Sterimol/B1: 2.43217	Sterimol/B2: 3.61078	Sterimol/B3: 3.69709
Sterimol/B4: 10.3939	Sterimol/L: 17.4416

Surface and Volume Properties
Accessible surface: 618.647	Positive charged surface: 282.886	Negative charged surface: 335.76	Volume: 321.25
Hydrophobic surface: 436.862	Hydrophilic surface: 181.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.