MMsINC Database Search


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MMsINC code: MMs02963459

Type: Neutral
Formula: C₁₆H₁₅F₂NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1c(F)cccc1F)c1ccc(cc1)C

InChI:

InChI=1/C16H15F2NO3S/c1-11-5-7-12(8-6-11)23(21,22)10-9-15(20)19-16-13(17)3-2-4-14(16)18/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6314 kcal/mol

Physical Properties
Molecular Weight: 339.362 g/mol	logS: -4.4678	SlogP: 3.07572	Reactive groups: 0

Topological Properties
Globularity: 0.0729206	Sterimol/B1: 2.2123	Sterimol/B2: 3.75275	Sterimol/B3: 3.98207
Sterimol/B4: 6.2176	Sterimol/L: 17.9448

Surface and Volume Properties
Accessible surface: 571.658	Positive charged surface: 286.212	Negative charged surface: 285.446	Volume: 291
Hydrophobic surface: 471.994	Hydrophilic surface: 99.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.