MMsINC Database Search


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MMsINC code: MMs01431124

Type: Neutral
Formula: C₁₇H₁₇F₂NO₂S

SMILES:

s1c2CCC(Cc2cc1C(=O)Nc1ccc(OC(F)F)cc1)C

InChI:

InChI=1/C17H17F2NO2S/c1-10-2-7-14-11(8-10)9-15(23-14)16(21)20-12-3-5-13(6-4-12)22-17(18)19/h3-6,9-10,17H,2,7-8H2,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.041 kcal/mol

Physical Properties
Molecular Weight: 337.39 g/mol	logS: -4.89982	SlogP: 5.14644	Reactive groups: 0

Topological Properties
Globularity: 0.0174642	Sterimol/B1: 2.95986	Sterimol/B2: 3.09301	Sterimol/B3: 3.18905
Sterimol/B4: 5.19101	Sterimol/L: 19.4901

Surface and Volume Properties
Accessible surface: 560.91	Positive charged surface: 325.201	Negative charged surface: 235.709	Volume: 298.875
Hydrophobic surface: 412.59	Hydrophilic surface: 148.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.