MMsINC Database Search


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MMsINC code: MMs01485727

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(Cc1cc(F)c(OC)cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C16H13FN2OS/c1-20-15-7-6-11(8-13(15)17)9-21-16-12-4-2-3-5-14(12)18-10-19-16/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0228 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.58034	SlogP: 4.3362	Reactive groups: 0

Topological Properties
Globularity: 0.050856	Sterimol/B1: 2.79555	Sterimol/B2: 3.87168	Sterimol/B3: 4.90389
Sterimol/B4: 5.9499	Sterimol/L: 17.2489

Surface and Volume Properties
Accessible surface: 531.757	Positive charged surface: 327.122	Negative charged surface: 199.5	Volume: 274.25
Hydrophobic surface: 427.068	Hydrophilic surface: 104.689

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.