MMsINC Database Search


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MMsINC code: MMs00048459

Type: Neutral
Formula: C₁₂H₁₀FNS

SMILES:

S(c1ccc(N)cc1)c1ccc(F)cc1

InChI:

InChI=1/C12H10FNS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4767 kcal/mol

Physical Properties
Molecular Weight: 219.283 g/mol	logS: -4.246	SlogP: 3.5591	Reactive groups: 0

Topological Properties
Globularity: 0.102388	Sterimol/B1: 2.5565	Sterimol/B2: 3.50569	Sterimol/B3: 3.79434
Sterimol/B4: 5.43975	Sterimol/L: 12.9327

Surface and Volume Properties
Accessible surface: 416.639	Positive charged surface: 215.627	Negative charged surface: 201.012	Volume: 205
Hydrophobic surface: 319.86	Hydrophilic surface: 96.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.