MMsINC Database Search


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MMsINC code: MMs00069527

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1cccc1C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C13H12FNOS/c14-11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-17-12/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)=30.3192 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.46203	SlogP: 2.85967	Reactive groups: 0

Topological Properties
Globularity: 0.0598037	Sterimol/B1: 3.26946	Sterimol/B2: 3.59469	Sterimol/B3: 3.7128
Sterimol/B4: 3.95324	Sterimol/L: 16.2961

Surface and Volume Properties
Accessible surface: 472.195	Positive charged surface: 226.6	Negative charged surface: 245.595	Volume: 229.25
Hydrophobic surface: 425.752	Hydrophilic surface: 46.443

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.