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MMsINC code: MMs01561406

Type: Neutral
Formula: C₁₄H₁₇FN₂O₂S

SMILES:

S(CC(=O)NNC(=O)c1ccccc1F)C1CCCC1

InChI:

InChI=1/C14H17FN2O2S/c15-12-8-4-3-7-11(12)14(19)17-16-13(18)9-20-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5248 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.05828	SlogP: 2.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0180083	Sterimol/B1: 2.54385	Sterimol/B2: 2.81585	Sterimol/B3: 3.41915
Sterimol/B4: 5.54844	Sterimol/L: 18.6842

Surface and Volume Properties
Accessible surface: 538.438	Positive charged surface: 324.803	Negative charged surface: 213.635	Volume: 271.5
Hydrophobic surface: 415.898	Hydrophilic surface: 122.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.