MMsINC Database Search


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MMsINC code: MMs00966584

Type: Neutral
Formula: C₁₃H₁₆F₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc(F)cc1F)C

InChI:

InChI=1/C13H16F2N2O4S/c1-8(18)16-12(5-6-22(2,20)21)13(19)17-11-4-3-9(14)7-10(11)15/h3-4,7,12H,5-6H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6975 kcal/mol

Physical Properties
Molecular Weight: 334.343 g/mol	logS: -2.6698	SlogP: 0.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0571542	Sterimol/B1: 2.13039	Sterimol/B2: 3.49656	Sterimol/B3: 3.74423
Sterimol/B4: 8.68289	Sterimol/L: 15.9106

Surface and Volume Properties
Accessible surface: 549.15	Positive charged surface: 287.878	Negative charged surface: 261.272	Volume: 277
Hydrophobic surface: 414.717	Hydrophilic surface: 134.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.