MMsINC Database Search


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MMsINC code: MMs02636295

Type: Neutral
Formula: C₁₄H₁₇F₂NOS

SMILES:

S(CC(=O)Nc1ccc(F)cc1F)C1CCCCC1

InChI:

InChI=1/C14H17F2NOS/c15-10-6-7-13(12(16)8-10)17-14(18)9-19-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5707 kcal/mol

Physical Properties
Molecular Weight: 285.358 g/mol	logS: -4.63995	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0397027	Sterimol/B1: 2.47264	Sterimol/B2: 2.68486	Sterimol/B3: 3.84076
Sterimol/B4: 5.25834	Sterimol/L: 17.0554

Surface and Volume Properties
Accessible surface: 510.145	Positive charged surface: 311.423	Negative charged surface: 198.722	Volume: 259.5
Hydrophobic surface: 441.455	Hydrophilic surface: 68.69

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.