MMsINC Database Search


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MMsINC code: MMs00654483

Type: Neutral
Formula: C₁₆H₁₇F₂NO₂S

SMILES:

s1cc(cc1CCC)C(=O)Nc1ccc(OC(F)F)cc1C

InChI:

InChI=1/C16H17F2NO2S/c1-3-4-13-8-11(9-22-13)15(20)19-14-6-5-12(7-10(14)2)21-16(17)18/h5-9,16H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4754 kcal/mol

Physical Properties
Molecular Weight: 325.379 g/mol	logS: -4.33372	SlogP: 5.28259	Reactive groups: 0

Topological Properties
Globularity: 0.019543	Sterimol/B1: 2.67586	Sterimol/B2: 3.19034	Sterimol/B3: 3.22261
Sterimol/B4: 6.13087	Sterimol/L: 18.0082

Surface and Volume Properties
Accessible surface: 560.395	Positive charged surface: 302.879	Negative charged surface: 257.516	Volume: 292.125
Hydrophobic surface: 417.245	Hydrophilic surface: 143.15

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.