MMsINC Database Search


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MMsINC code: MMs01509136

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1)c1cc(F)ccc1

InChI:

InChI=1/C17H16F2N2O3S/c18-14-6-4-13(5-7-14)17(22)20-8-10-21(11-9-20)25(23,24)16-3-1-2-15(19)12-16/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1128 kcal/mol

Physical Properties
Molecular Weight: 366.388 g/mol	logS: -3.87172	SlogP: 2.1115	Reactive groups: 0

Topological Properties
Globularity: 0.104506	Sterimol/B1: 2.95692	Sterimol/B2: 4.68025	Sterimol/B3: 4.9746
Sterimol/B4: 5.46628	Sterimol/L: 15.956

Surface and Volume Properties
Accessible surface: 566.22	Positive charged surface: 295.751	Negative charged surface: 270.47	Volume: 308.125
Hydrophobic surface: 480.446	Hydrophilic surface: 85.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.