MMsINC Database Search


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MMsINC code: MMs01214791

Type: Neutral
Formula: C₁₆H₁₈F₂N₂O₂S

SMILES:

S1C(C)C(=O)N(CCC(=O)NC2CC2)C1c1ccc(F)cc1F

InChI:

InChI=1/C16H18F2N2O2S/c1-9-15(22)20(7-6-14(21)19-11-3-4-11)16(23-9)12-5-2-10(17)8-13(12)18/h2,5,8-9,11,16H,3-4,6-7H2,1H3,(H,19,21)/t9-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4566 kcal/mol

Physical Properties
Molecular Weight: 340.394 g/mol	logS: -3.97051	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.102571	Sterimol/B1: 2.38313	Sterimol/B2: 3.56105	Sterimol/B3: 4.54869
Sterimol/B4: 9.91261	Sterimol/L: 14.4092

Surface and Volume Properties
Accessible surface: 575.419	Positive charged surface: 320.977	Negative charged surface: 254.443	Volume: 303.375
Hydrophobic surface: 403.848	Hydrophilic surface: 171.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.