MMsINC Database Search


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MMsINC code: MMs00990698

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1cccc1CC(=O)NCc1cc(F)ccc1

InChI:

InChI=1/C13H12FNOS/c14-11-4-1-3-10(7-11)9-15-13(16)8-12-5-2-6-17-12/h1-7H,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9494 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.46203	SlogP: 3.01247	Reactive groups: 0

Topological Properties
Globularity: 0.0440462	Sterimol/B1: 2.44265	Sterimol/B2: 3.03389	Sterimol/B3: 3.28604
Sterimol/B4: 5.1422	Sterimol/L: 15.8735

Surface and Volume Properties
Accessible surface: 477.097	Positive charged surface: 246.768	Negative charged surface: 230.329	Volume: 230.375
Hydrophobic surface: 429.312	Hydrophilic surface: 47.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.