MMsINC Database Search


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MMsINC code: MMs00212301

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7411 kcal/mol

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

Topological Properties
Globularity: 0.112772	Sterimol/B1: 3.61183	Sterimol/B2: 4.68371	Sterimol/B3: 4.71432
Sterimol/B4: 4.86939	Sterimol/L: 15.752

Surface and Volume Properties
Accessible surface: 561.106	Positive charged surface: 290.549	Negative charged surface: 270.557	Volume: 307.625
Hydrophobic surface: 475.899	Hydrophilic surface: 85.207

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.