MMsINC Database Search


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MMsINC code: MMs02522750

Type: Neutral
Formula: C₁₂H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)N1CCCCCC1

InChI:

InChI=1/C12H17FN2O2S/c13-11-5-7-12(8-6-11)14-18(16,17)15-9-3-1-2-4-10-15/h5-8,14H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6131 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -2.24663	SlogP: 2.3584	Reactive groups: 0

Topological Properties
Globularity: 0.158682	Sterimol/B1: 2.73133	Sterimol/B2: 2.92192	Sterimol/B3: 4.8955
Sterimol/B4: 5.52537	Sterimol/L: 12.9631

Surface and Volume Properties
Accessible surface: 449.711	Positive charged surface: 277.763	Negative charged surface: 171.948	Volume: 240.375
Hydrophobic surface: 379.334	Hydrophilic surface: 70.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.