MMsINC Database Search


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MMsINC code: MMs01616664

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1cc(cc1)CC(=O)NCc1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3986 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.30911	SlogP: 3.01247	Reactive groups: 0

Topological Properties
Globularity: 0.0473713	Sterimol/B1: 2.45727	Sterimol/B2: 2.95634	Sterimol/B3: 3.33004
Sterimol/B4: 5.07731	Sterimol/L: 15.836

Surface and Volume Properties
Accessible surface: 474.745	Positive charged surface: 241.784	Negative charged surface: 232.961	Volume: 231
Hydrophobic surface: 427.171	Hydrophilic surface: 47.574

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.