MMsINC Database Search


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MMsINC code: MMs01288186

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(F)cccc1F)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5594 kcal/mol

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

Topological Properties
Globularity: 0.0895758	Sterimol/B1: 2.8993	Sterimol/B2: 3.1144	Sterimol/B3: 5.11939
Sterimol/B4: 6.1175	Sterimol/L: 15.742

Surface and Volume Properties
Accessible surface: 561.67	Positive charged surface: 288.951	Negative charged surface: 272.719	Volume: 310.75
Hydrophobic surface: 478.962	Hydrophilic surface: 82.708

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.